Monday, November 17, 2014

住讬诪讜诇爪讬讜转 诪讜谞讟讛 拽专诇讜 砖诇 Na 讗讟讜诐 诪注专讻讜转 讚讬谞讗诪讬 诪讜驻专注讜转 Ar: 诪讜爪拽, 谞讜讝诇, 讜讗转 Ar 讛谞讜讝诇-谞拽讜讚讛 拽专讬讟讬转







住讬诪讜诇爪讬讜转 诪讜谞讟讛 拽专诇讜 砖诇 Na 讗讟讜诐 诪注专讻讜转 讚讬谞讗诪讬 诪讜驻专注讜转 Ar: 诪讜爪拽, 谞讜讝诇, 讜讗转 Ar 讛谞讜讝诇-谞拽讜讚讛 拽专讬讟讬转






MARIO E. 驻讞专讚讜 * 讜讙'专讬 讗 BOATZ

诪谞讛诇讛 讛谞注讛 r RKS, 诪注讘讚讛 驻讬诇讬驻住, 讘讘住讬住 讞讬诇 讛讗讜讜讬专 讗讚讜讗专讚住, CA 93524-7680

砖讛转拽讘诇 23 讘驻讘专讜讗专 1996; 拽讬讘诇 24 诪讗讬 1996






转拽爪讬专

讗谞讜 诪爪讬讙讬诐 讗转 讛转讜爪讗讜转 砖诇 住讬诪讜诇爪讬讜转 砖诇 住驻拽讟专讜诐 讛诪讘谞讬诐 拽诇讬讟 讛讗讜驻讟讬 砖诇 讗讟讜诪讬 Na 讘 Ar 讛诪讜爪拽 诇谞讜讝诇 讘砖诇讘 砖诇讛 诪砖讜诇砖, 讜讙诐 谞讜讝诇 拽专讬讟讬 谞拽讜讚讜转 Ar. 讛住讬诪讜诇爪讬讜转 住驻拽讟专诇讬 诇砖诇讘 转讻谞讬转 拽诇住讬转 诪讜谞讟讛 拽专诇讜 诇讬爪讬专转 转爪讜专讜转 拽专拽注 诇诪讚讬谞讛 谞讙讬砖讜转 转专诪讬转, 讬讞讚 注诐 讟讬驻讜诇 转讜专转 讛驻专注讜转 住讚专 专讗砖讜谉 砖诇 讛讗讬谞讟专讗拽爪讬讜转 讘讬谉 诪转专讙砖


z
2.

w


Na * 讗讟讜诐 3P P 讜讗转 perturbers Ar 砖诪住讘讬讘 Boatz 讜 驻讞专讚讜, J.



Chem. Phys., 101, 3472 1994. 住讬诪讜诇爪讬讜转 讗诇讜 诇讞讝讜转 "砖诇讬砖讬讛" "" 讻诇讜诪专, 砖诇讜砖
z


z
. 讗 拽住


驻住讙讜转 讛拽诇讬讟讛. lineshape 注讘讜专 讗讟讜诪讬 Na 讘 Ar 讛诪讜爪拽 诇谞讜讝诇 讘谞拽讜讚讛 讛诪砖讜诇砖转 砖诇讛, 讜讻谉 诇讛拽转 拽诇讬讟讛 诪讜砖驻诇转 住讬诪讟专讬转, 讻讞讜诇讛 注讘讜专 讗讟讜诪讬 Na 讘谞讜讝诇 Ar 拽专讬讟讬. 讗谞讞谞讜 讙诐 诇爪讬讬谉 讜诇讚讜谉 讛讚诪讬讜谉 讘讬谉 讛诪讚讜诪讛 Na r lineshape Ar 讜讻谉 Li 讛谞讬住讬讜谉 r Ar r 住驻拽讟专讜诐 诪讟专讬爪讛 ​​诪注讜专讘转 诪讗专讞转 Xe,

z l.
讜讗转 讛讚诪讬讜谉 讘讬谉 讛住驻拽讟专讜诐 讛诪讚讜诪讛 砖诇 讗讟讜诪讬 Na 讘谞讜讝诇 拽专讬讟讬 谞拽讜讚转 Ar, 讜讻谉 Li 讛谞讬住讬讜谉 r 住驻拽讟专讜诐 讘诇讬注转

诪讟专讬爪转 H.
2
Q 1997 注诇 讬讚讬 John Wiley & Sons, Inc.







诪注讘专讬诐 讛诐 诪讜讟专讚讬诐 住讘讬讘转 诪讟专讬拽住, 注诐 住讘讬讘讜转 诇讻讬讚讛 砖讜谞讜转 诪谞讬讘

诪讘讜讗




讞转讬诪讛 住驻拽讟专讗诇讬转 讗讜驻讬讬谞讬转 砖讜谞讛. 1 讘砖谞转







Z.
Z.

讞讜讝专讬诐 诇谞讜砖讗 讘讞拽专 M 诪转讻转 -
Z.
讘驻专讟, 注讘讜专 M * P ¤ MS 拽诇讬讟讛, 拽专讬注转 讛谞讬讜讜谉 讛诪砖讜诇砖 砖诇 诪转专讙砖

A 讗讟讜诐 诪住讜诪诪讬诐 诪讜爪拽讬诐 讜讗谉 讚专 讜讗诇住 拽专讬讜讙谞讬 讛拽砖专 讘讬谉 ture
M* 诪爪讘Z. P 讬讚讬 住讬诪讟专讬讜转 讘住讘讬讘转 诇讻讬讚转 讛讗转专 讛诪拽讜诪讬转 讘讚专讱 讻诇诇

ruc- 讛诪讬拽专讜住拽讜驻讬 砖诇 讗讟讜诐 诇讻讬讚转 讗转专讬 M 讜讗转 住驻拽讟专讜住拽讜驻讬讛
转讜爪讗讛 讛讬讗 诪讛 砖谞拽专讗



讗讜驻讟讬转 讛谞爪驻讬转 砖诇 讛讚讙讬诪讜转 讘转驻讝讜专转. 诪驻注诇讬诐 谞讬住讜讬讬讬诐 讛专讗讜 讻讬 讗讟讜诐



"" 砖诇讬砖讬讛 "" 拽诇讬讟讛 lineshape 讻诇讜诪专, 砖诇讜砖 驻住讙讜转 诪讜驻专讚讬诐 谞驻转专讛

讗诇拽讟专讜谞讬





z


讞诇拽讬转 注诇 讬讚讬 讻诪讛 诪讗讜转 讙诇










诪住驻专讬 住谞讟讬诪讟专
讗讬拽住.
.






w y 1



* 诪讞讘专讬诐 诇诪讬 讻诇 讛讛转讻转讘讜转 诇讛转讬讬讞住. E-mail: fajardom@lablink.ple.af.mil

讛诪讟专讛 砖诇谞讜 讛讬讗 诇驻转讞 砖讬讟讛 诇讞讬讝讜讬 讻诪讜转讬转 讛转讻讜谞讜转 讛讗讜驻讟讬讜转 砖诇







转讘 讛注转 诇讻讬诪讬讛 讞讬砖讜讘讬转, Vol. 18, 诪住 '3, 381] 392 1996
(
)





1997 注诇 讬讚讬 讙'讜谉 讜讬讬诇讬 讜讘谞讬讜





CCC 0192-8651 / 97 / 030,381-12



讞专讚讜 AND BOATZ

诇讛 诪注专讻讜转 诪 讬讚注 砖诇 讛诪讘谞讬诐 讛住拽讜驻讬 讛诪讬拽专讜 砖诇讛诐 讜讗转 讛讚讬谞诪讬拽讛 专诇讜讜谞讟讬转. How- 讗讬 驻注诐, 讛注讘讜讚讛 讛诪转讜讗专转 讘诪讗诪专 讝讛 moti- 诪诪谞讬注讬诐

砖讗诇讛 住驻爪讬驻讬转 讬讜转专 砖诇 注诪讬讚讛 讗专讜讻讛 讘住驻专讜转 讘讬讚讜讚 诪讟专讬拽住: 诪讛 讛砖驻注讜转 诇注砖讜转 "" 住讟讟讬 "" 诇注讜诪转 "" 讚讬谞诪讬 "" 住讬诪讟专讬讬诐 讘住讘讬讘转 诇讻讬讚讛 讛诪拽讜诪讬转 M 讛讗讟讜诪讛 讬砖 注诇 lineshape 讛拽诇讬讟讛 讛讗讜驻讟讬转? 讛拽砖专 讝讛 讗谞讜 诪砖转诪砖讬诐 讘诪讬诇讛 "" 住讟讟讬 "" 讻讚讬 诇转讗专 诪讘谞讬诐 讗诇讛 砖讻讬诐 讘诪讜讘谉 讝诪谉 讘诪诪讜爪注; 诇诪砖诇, 注诪讚讜转 砖讬讜讜讬 讛诪砖拽诇 砖诇 讛讗讟讜诪讬诐 转讜讱 诪讜爪拽, 讜讗讬诇讜 注诇 讬讚讬 "" 讚讬谞诪讬 "" 谞住诪谉 tuations 讛讙讬讗讜诪讟专讬转 fluc-诪转专讞砖转 注诇 诇讜讞 讛讝诪谞讬诐 砖诇 住专讬讙 vibra-




z
y 11
讻讚讬 10
y 13
.

诐 讛讙讘诇讜转 讗讜诪专讜转 10


讬诐. 讛专讘讛 诪谉 讛注讘专

讬讞 注诇 讛讟讘注 砖诇 驻专注讜转 诪讟专讬拽住 讻讘专 诪谞讜住讞 讘砖驻讛 讝讜 砖诇 vs. 住讟讟讬

讜讜转讬诐 讚讬谞诪讬讜转 讛谞住拽专讜转 讘 谞"爪z. 2 专讗讜 Intro-

uction 讜讘讬讘诇讬讜讙专驻讬讛.                .

讚讬讜讜讞谞讜 诇讗讞专讜谞讛 注诇 住讬诪讜诇爪讬讜转 转讬讗讜专讟讬讜转 砖诇 住驻拽讟专讛 讛诪讘谞讬诐 诇讬讟 讛讗讜驻讟讬 砖诇 讗讟讜诪讬 Na 诇讻讜讚 诪讟专讬爪讜转 Ar 讗讬讚讬讗诇讬讝爪讬讛 诪讘讜住住讜转

诪讜爪拽讬 FCC 诪注讜拽讘 诪专讜讻讝 驻谞讬诐,z 讜讗转. 讗讟讜诪讬 Na 注诇 讗砖讻讜诇讜转 Ar 砖讟讞讬诐 诪讜爪拽讬诐. 2 讛注住拽谞讜 注专讻转 诪讜谞讟讛 拽专诇讜 拽诇讗住讬转 讻讚讬 诇讬爪讜专 讗转 驻拽讟专讛 讜住驻讬讞讛 诪讛讬注讚专 讻诪讜 诪诪讜爪注讬诐 讗谞住诪讘诇 砖诇

a * 3Pz P2.¤ Na -3 S 讗谞专讙讬讜转z2.诪注讘专讜转 calcu- lated 讘讗诪爪注讜转 讛驻专注讜转 住讚专 讛专讗砖讜谉 诪谞讜讜谞讜转

驻讜诇 转讗讜专讬讛              3, 4  砖诇 Na * 诪讚讬谞讜转z 3P2.P 谞专讙砖讜转.

诪讛 讝讜 砖诇 拽讬专讜讘 谞讬讘 讛住讻诐 讗讬讻讜转讬 注诐 line- 谞爪驻转讛 讘谞讬住讜讬

专讜转. 讛转讜爪讗讜转 讛注讬拽专讬讜转 砖诇 诪讞拽专 讝讛 讛讬讜: 1 讗转专讬 诇讻讬讚讛 砖讘讛 注诪讚讜转Z. 讬讜讜讬 讛诪砖拽诇 砖诇 讛讗讟讜诪讬诐 讛拽专讜讘讬诐 讘讬讜转专 砖讻谉 Ar 诇讛驻讙讬谉 讙讘讜讛讜转

诪讟专讬讛 诇诪砖诇, z转诪讜专转讬 讗讞讚 讗讟讜诐h O
T 讗转专讬 转诪讜专转讬 讗专讘注-讗讟讜诐 讘 FCC Ar                                                      .
讛谞讬讘 讗转 讛讬讚讜注 "讛砖诇讬砖讬讬讛" 讘谞讬住讜讬 讛讬讟讘 ""

eshape; 2 住讘讬讘讜转Z. 诇讻讬讚讜转 注诐 诪讘谞讬 rium equilib- 住讬诪讟专讬讛 谞诪讜讻讛 讞讝拽讛

讞转 讛专讗讜 讛注讚驻讛 爪讬专 诇诪砖诇, 讛- C 砖转讬讬诐  z                      2 v

转专 转诪讜专转讬 讗讟讜诐, 讗讜 讻诇 讗转专 砖讟讞 诇讛谞讬讘 "谞驻专讚 讜专讞讜拽" 讻驻讬诇. 讘转讜住驻转 驻讬讬讛 "" lineshape;

3 讗转专讬Z. 诇讻讬讚讛 注诐 住讟讬讜转 拽诇讜转 讘诇讘讚 诪诪讘谞讛 讗讬讝讜谉 住讬诪讟专讬 诪讗讜讚 讬讻讜诇讬诐 讛谞讬讘 讻驻讬诇 诪讜驻专讚 爪专 驻诇讜住 glet 讚驻讜住 sin- 讘讟诪驻专讟讜专讜转 谞诪讜讻讜转 讚驻讜住 诇讬砖讬讬讛 住讬诪讟专讬 讘讟诪驻专讟讜专讜转 讙讘讜讛讜转. 诇驻讬讻讱, 讛讙注谞讜 诇诪住拽谞讛 讻讬, 注讘讜专 讟讜诪讬 Na 诇讻讜讚讬诐 O 讗讜



砖讬谞讜讬 诪讙谞讬 讗讜讝谞讬讬诐 讘拽诇讬讟转 lineshape, 讛诐 诪拽专讬诐 砖讘讛诐 转谞讜讚讜转 讛讙讬讗讜诪讟专讬讛 讚讬谞诪讬 讘住讜驻讜 砖诇 讚讘专 诇砖讟讜祝 讗转 asymme- 住讟讟讬 诪转讜谉 讛诪拽讜专讬 诪谞住讛 诇讛谞讬讘 讗转 lineshape 砖诇讬砖讬讛 拽诇讗住讬.

讙诐 讗谞讞谞讜 讚讬讜讜讞谞讜 诇讗讞专讜谞讛 注诇 讛转讜爪讗讜转 砖诇 谞讬住讜讬讬诐
2.                  2.
诪驻注诇讬诐 注诇 2P P ¤ 拽诇讬讟讛z 讗讜驻讟讬 Sz 2s 砖诇 Li 讗讟讜诪讬诐 讛诇讻讜讚讬诐 Ar 讟讛讜专, 讟讛讜专 Xe, 讜 Ar 诪注讜专讘转 r 诪讟专讬爪讜转 诪讗专讞 Xe. 6 拽讬讜讜讬谞讜 讻讬 砖讬谞讜讬 诪讗专讞 专讻讘 诪讟专讬拽住 讛讬讛 诇讛砖转谞讜转 诪讬讚转 讛讛驻专注讛 住讟讟讬 讛诪讜爪拽, 讜讻讬 砖讬谞讜讬 讛讟诪驻专讟讜专讛 讛讬讛 注爪诪讗讬 诇砖谞讜转 讗转 住讚专 讛讙讜讚诇 砖诇 注讬讜讜转讬诐 讚讬谞诪讬讜转 讘诪讚讙诐 谞转讜谉. 讗谞讜 讘转诪讬诪讜讬讜转 爪驻讜讬讜转 讻讬 讛专讞讘转 讛讜诪讜讙谞讬讜转 谞专讞讘转 砖诇 诪注讘专讬 Liatom 讛讟讜诪讗讛 砖诇 住讙住讜讙讜转 讙讝 讛谞讚讬专讛 讛诪专讜讻讝转 转讘讬讗 lineshape 拽诇讬讟讛 " "讙讜砖" 讬讬讞讜讚" 专讞讘. 讘讗讜驻谉 诪驻转讬注, lineshape 讛拽诇讬讟讛 讛砖转谞转讛 讘爪讜专讛 讞诇拽讛 注诐 专讻讘 诪讗专讞 诪讟专讬拽住, 讜转讻讜谞转 砖诇讬砖讬讬讛 讚诪讜讬转 讛转注拽砖讛 讘讻诇诇 拽讜诪驻讜讝讬爪讬讜转 诪讟专讬拽住! 讛驻讬爪讜诇 讘讬谉 讛驻住讙讜转 讛讞讬爪讜谞讬讜转 讘讬讜转专 砖诇 讛砖诇讬砖讬讜转 注诇讛 诪讻 700 住谞讟讬诪讟专讬诐 y 1 讘 Ar 讟讛讜专, 诇讻 1300 住"诪 y 1 讘 50 r 50 Ar r 讛诪讗专讞 Xe, 讜讛驻讞讬转讜 讗转 560








住谞讟讬诪讟专y1 Xe 讛讟讛讜专 讘讘转 Tz 讛讬诐 20 K. 拽诇讬讟转 Li-讛讗讟讜诐. 讛爪讬讙讛 转诇讜转 讘讟诪驻专讟讜专讛 讞诇砖讛 诪讗讜讚 诇讗讜专讱 T 讛讬诐 10 K 诇 50 K 诪讙讜讜谉 砖诇 诪讟专讬爪讜转 诪讗专讞 讛诪注讜专讘讜转, 讘谞讬讙讜讚 诇讛砖驻注讜转 讛讬讚讜注讜转 讜讚专诪讟讬讜转 砖诇 讟诪驻专讟讜专讛 注诇 lineshapes 砖诇 诪讟专讬爪讜转 诪讗专讞 讛讟讛讜专讜转. 转诇讜转 讞诇砖讛 讝讜 注讜诇讛 讘拽谞讛 讗讞讚 注诐 讛转诪讜谞讛 砖诇谞讜 砖诇 诪讟专讬爪讜转 诪讗专讞 讛诪注讜专讘讜转 讗诇讛 讗诪讜专驻讬, 讗讜 诇驻讞讜转 substitutionally 诪讜驻专注转, 讞讜诪专讬诐-诇讟诇讟诇 诪讘讬讗讜转 诇转讜爪讗转 诪注专讻转 诪讜驻专注转 讻讘专 诪讗讜讚 住讟讟讬, 讘讛专讞讘转 拽讜 谞讜住驻转 拽讟谞讛 诪讗讜讚 讗讜 驻讬爪讜诇.



讘谞拽讜讚讛 讝讜 讘专爪讜谞谞讜 诇讬讬砖诐 讗转 讛砖讬讟讜转 讛转讬讗讜专讟讬讜转 讛诪砖诪砖讜转 谞"爪. 2 讬砖讬专讜转 prob-

诇诐 砖诇 P ¤Z诪注讘专讬. SZ砖诇. 讗讟讜诪讬 M 讘 讞ָ住ֵ专

thetical 住讟讟讬 诪讟专讬爪讜转 讛讙讝 Rg 诪讜驻专注讜转 谞讚讬专讜转. 注诐 讝讗转,z 讛讙讬砖讛. 讛注讬拽专讬转 砖诇谞讜 诇讬爪讬专转 诪砖驻讟 讗诇讛 诪讜驻专注 诪讘谞讬 讟诪驻专讟讜专讛 谞诪讜讻讬诐

z 讻诇讜诪专, 诪专讜讜讛 砖诇 讟诪驻专讟讜专讛 讙讘讜讛讛 讘讗讜驻谉 讚讬谞诪讬

住讚专 M r 诪注专讻讜转 Rg
7.
诪讞讬讬讘 讗讜转谞讜 专讗砖讜谉



诇讘讞讜谉 讻讬爪讚 讛砖讬讟讜转 砖诇谞讜 诇注讘讜讚 注诇 "" 谞讜讝诇 "" 诪注专讻讜转 Rg. 讗谞讞谞讜

诪讜讚讗讙讬诐 讘诪讬讜讞讚 pos-



讞驻爪讬 sible 讘 诇诪砖诇 讞讬砖讜讘讬诐, 讙讜讚诇 住讜驻讬 r
z





讗转专讬z 转诪讜专转讬. 专讘讬诐, 讛讛讜驻注讛




h



砖驻注讜转 诪爪讘 讘讙讘讜诇 转拽讜驻转讬讜转 讗砖专 注砖讜讬 unphysically8. 讛讟讬转 讛诪注专讻讜转 讘转讛诇讬讱 讛诪专讜讜讛. 讗谞讜 诪注讜谞讬讬谞讬诐 讙诐 讞讜拽专讬诐 诪注专讻讜转 谞讜讝诇讬诐 讛诇诇讜 讘讝讻讜转



拽诇讬讟讛 诇砖诇讬砖讬讬讛 谞讜讘注转 讗讱 讜专拽 "" 注讬讜讜转讬诐 讚讬谞诪讬讜转 "" 5 讛讗转专 讛诇讻讬讚,

讚驻讜住 讛讻驻讬诇 讘转讜住驻转 讙讜驻讬讬讛 砖谞专讗讛 讟讬拽 diagnos- 砖诇 住讬诪讟专讬讜转 拽讜转, 拽讘注讜, 爪讬专讬讜转 讘住讘讬讘转 讛诇讻讬讚讛. 讛诪讞讝讜专 讛砖诇讬砖讬 砖诇 讗转专讬诐, 讗砖专 专讜诪诐 讗转 讛讟诪驻专讟讜专讛 谞讜转谉 qualita-



注爪诪诐, 讘住讜驻讜 砖诇 讚讘专 诇讛砖讜讜转 转讜爪讗讜转 讗诇讜 诪诪注专讻讜转 诪讜驻专注讜转 诪讗讜讚 讚讬谞诪讬 注诐 谞讬住讜讬讬诐 讜住讬诪讜诇爪讬讜转 砖诇 诪注专讻讜转 诪讜爪拽讜转 讗诪讜专驻讬. 诇驻讬讻讱, 讘诪讞拽专 讝讛 谞讜住讬祝 诇诪拽讚 讗转 转砖讜诪转 讛诇讘 砖诇谞讜 simu-






82                                                                                                                                                                             VOL. 18, NO. 3


tions 砖诇 Na r 诪注专讻讜转 Ar 讘讟诪驻专讟讜专讜转 讙讘讜讛讜转, 注诐 讟诪驻专讟讜专讜转 驻讬驻讜讬讜转 诪转讗讬诪讜转:

Ar 讛诪讜爪拽 讘砖诇讘 讛诪砖讜诇砖 砖诇讛; 2 谞讜讝诇 Ar Z讘讘讬转. 砖诇讛 讜讚讛 诪砖讜诇砖转; 讜 3 Ar 谞讜讝诇Z. 讘谞拽讜讚讛 讛拽专讬讟讬转 砖诇讛.

诇爪讜专讱 讛讚讬讜谉 讻讗谉, 谞转讗专 讛诪讜讚诇 讛转讬讗讜专讟讬 砖诇谞讜 讘拽爪专讛 讗转 讛住驻讬讙讛 eshapes 砖诇 M r 诪注专讻讜转 RG, 讛驻谞讬讬转 讛拽讜专讗 讛诪注讜谞讬讬谉 诇讛讬讜转 砖讜驻讟. 2 专讟讬诐 谞讜住驻讬诐. 讗谞讞谞讜 谞砖拽讬注 注讜讚 拽爪转 讝诪谉 讛诪转讗专 讗转 讛驻专讟讬诐 砖诇 讬讬砖讜诐

诪讞砖讘 砖诇谞讜 砖诇 诪讜讚诇 讝讛, 讜注诇 讛讗住讟专讟讙讬讜转 砖诇谞讜 诇讛注专讻转 讛讞砖讬讘讜转

讻诇 讞驻爪讬诐 讘住讬诪讜诇爪讬讜转. 讗谞讞谞讜 谞诪爪讗 讜诇转讗专 讗转 讛讞驻爪讬诐 诪讘谞讬讬诐

爪驻讜讬讬诐, 讜诇讛专讗讜转 讻讬 住讬诪讜诇爪讬讜转 lineshape 讛谞讜讻讞讬讜转 讛诐 诪讗讜讚 专讙讬砖 诇谞讜讻讞讜转 诇讛诐. 住讬诪讜诇爪讬讜转 讗诇讜 诇讙专讜诐 讛转讞讝讬转 砖诇谞讜 砖诇 lineshape 拽诇讬讟转

诇讬砖讬讬讛 注讘讜专 讗讟讜诪讬 Na 讘谞讜讝诇 Ar, 诪讚讬讜诐 砖讘讜 讗讟讜诪讬 M 讗讜诇讬 讘讬讜诐 诪谉 诪讬诐 诇专讗讜转 诇讛转拽讬讬诐 讻诪讬谞讬诐 讞讜诇驻讬诐 metastable, 讘讗谞诇讜讙讬讛 讗诇 讛诇讬讜诐 讜讝诇 诪住讜诪诐 impurityatom 砖谞讬讬转 诪注专讻讜转 砖诇 专讬讘讬转 谞讜讻讞讬转 讙讚讜诇讛 . 9 谞讙诇讛 讻讬 诪讚讜诪讛 Na r 拽诇讬讟转 Ar lineshape 讚讜诪讛 诪讗讜讚



住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 谞转专谉

拽诇讬讟转 砖诇讘 lineshape 11:

Z.
YY



2





Z.






el









p M

Q




讗谞讬 v

fiH

注诪 ' Q =






讗谞讬





讗谞讬




讗谞讬


Z.



Z.
.
Z.
































讚 EzQ y E

Q r "y v 讗谞讬
1

讗讬驻讛 p 讛讬讗 i 讛讗讜讻诇讜住讬讬讛 讛讗诇拽讟专讜谞讬转 讛专讗砖讜谞讬转



诪讚讬谞讛; M 专讙注 讛诪注讘专 讛讗诇拽讟专讜谞讬 cou-





el




























fi













pling 讛诪讚讬谞讜转 讛讗诇拽讟专讜谞讬讜转 讛转讞诇转讬 讜住讜驻讬, aver-

讗谞讬Z.

诪注诇 讙讬诇 讛拽讜讗讜专讚讬谞讟讜转 讛讙专注讬谞讬讜转, Q; 注诪 ' Q 讛讗诐 讛

distribu- 讛讛住转讘专讜转 讛住讟讟讬住讟讬转 诪讻谞讬 拽诇讗住讬转

讗谞讬Z.

tion 注讘讜专 讛诪讚讬谞讛 讛讗诇拽讟专讜谞讬转 讛专讗砖讜谞讬转; 讜 E Q 讜


Z.














E Q 讛诐 讛讗谞专讙讬讜转 砖诇 讛诪注专讻转 转爪讜专讜转



tion Q 讘诪讚讬谞讜转 讛讗诇拽讟专讜谞讬讜转 讛转讞诇转讬 讜住讜驻讬讜转, 讘讛转讗诪讛.


注专讻转 ENERGY







z l.
谞爪驻讛 讘谞讬住讜讬 注讘讜专 讗讟讜诪讬 Li 讘 诪注讜专讘 Ar r 诪讗专讞讬 Xe, 讜讻讬 lineshape 诪讚讜诪讛 注讘讜专 讗讟讜诪讬 Na 讘 Ar 讘谞拽讜讚讛 讛拽专讬讟讬转 砖诇讛 讗讬讻讜转讬 讚讜诪讛 住驻拽讟专讜诐 讛谞讬住讬讜谉 砖诇 讗讟讜诪讬 诇讬转讬讜诐 诇讻讜讚讛 "" 诪讜爪拽 讛拽讜讜谞讟讬诐 "" matri-讛诪讜诇拽讜诇专讬

2

ES. 10 讗谞讜 谞讚讜谉 讘讛砖诇讻讜转 砖诇 similarties 讗诇讛 讛诐 讛讘谞转谞讜 M r 诪注专讻讜转 G, 讜讗转 讛转讜讻谞讬讜转 砖诇谞讜 注讘讜专 住讬诪讜诇爪讬讜转 讘注转讬讚.


讗谞讜 诪注专讬讻讬诐 E Q 讻住讻讜诐Z. pairwise 注诇
讗谞讬
diatomic Ar] zAr 讜- Na] Ar 讛拽专拽注 诇诪讚讬谞讛. poten- tials, 讜讻谉 诇讛注住讬拽 approxima- 驻砖讜讟 讗讱 讗诇讙谞讟讬

tion 注讘讜专 E Q Z诪讘讜住住. 注诇 讛诪住讚专 讛专讗砖讜谉 诪谞讜讜谉 注ַ诇-讛转讬讗讜专讬讛 turbation, 3, 4 讛诪转讬讬讞住 诇诪讚讬谞讛 诪转专讙砖转

讗谞专讙讬讛 讘讞讝专讛 驻讜讟谞爪讬讗诇讬 讛讝讜讙 Na 诪转专讙砖讬诐z * 3P]. Ar 讜讗转 讛拽专拽注 诇诪讚讬谞转 Ar] Ar. 讘拽爪专讛, eigenval- UES, E, 砖诇 讛讛诪讬诇讟讜谞讬讗谉 讛讻讜诇诇 注讘讜专 讗诇拽讟专讜谉 Na-讛讗讟讜诐 驻注讬诇 讗讜驻讟讬 诪转拽讘诇 注诇 讬讚讬 驻转讬专:

Det V y E y

z
.

Z.





«讚 讛讬诐 0
aa 

2














讗讬驻讛:




转讬讗讜专讬讛 讜诪转讜讚讜诇讜讙讬讛

讘讬讟讜讬 LINESHAPE

转讬讗专谞讜 讘注讘专 讜讚谞讜 2

 讛讬住讜讚讜转 讛转讬讗讜专讟讬讬诐 砖诇 砖讬讟转 ulation sim- lineshape 砖诇谞讜, 讜讬讛讬讜 讞讝讜专 专拽 讻诪讛 讛讬讘讟讬诐 讘讜诇讟讬诐 讻讗谉. 讗谞讜 诪砖转诪砖讬诐 "讛注讬拽专讜谉 讛拽诇住讬 专谞拽] 拽讜谞讚讜谉" "" 讛讘讬讟讜讬 注讘讜专 讛诪专讜讻讝



讛讬诐    0
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. :
1  ² z
2
k
. :

VR 讗谞讬 kq VR
10















k

















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陋 陋



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Z.:



讛讬诐 讗讬拽住 r V r, R 讗讬拽住 r





3

陋 陋



k









.










谞讜讘注讜转 k 讗讟讜诐 Ar 讛; r






z







r, R
讛驻专注讜转k







讜 R 讛诐 讛拽讜讗讜专讚讬谞讟讜转k
讛讗诇拽讟专讜谞讬讜转 讙专注讬谞讬讜转,




讘讛转讗诪讛; 讜讗转 讛注专讻讬诐 讛注爪诪讬讬诐 讜讗转 tions eigenfunc- 砖诇 讛讛诪讬诇讟讜谞讬讗谉 讛砖讗谞谉 诪住讜诪谞讬诐
注诇 讬讚讬 « 讜 讗讬拽住 r, a讘讛转讗诪讛Z.. 讗谞讞谞讜 诪转注诇诪讬诐 17.2

住"诪 y 1 驻讬爪讜诇 住驻讬谉-诪住诇讜诇 砖诇 3P 讛讗讟讜诐 Na 诪转专讙砖 诪讚讬谞讛, 14 讜讛讘住讬住 诇讛讙讚讬专 讗讬拽住 讛讬讗 诪讜讙讘诇转4
a
砖诇讜砖 诪讚讬谞讜转 讞讜驻砖讬讜转-讗讟讜诐: 3P, 3P, 3P. 诇讝讛
0
1
4

y 1


住讟 讘住讬住, 诪讟专讬爪转 讛讛驻专注讜转 讛讜驻讻转:



¡
y 3 zcos u y2 1
k
.
y 3 2 讞讟讗' u 讞ַ住ַ转
注ָk
诇ִ讬诐 u e  k
讗谞讬 讜 k

~ y 3 2 讞讟讗'
讞ַ住ַ转
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诇ִ讬诐 u e
讗谞讬 讜 k
z3 cos u 2y 1
k
.

¢



k

k









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讗谞讬 讜
k






讗谞讬 讜 k











y

讞讟讗 3 u e
k

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2

y 2 讗谞讬 讜
k
|



y 讞讟讗 3 u e
k




'2 讞讟讗 u 讞ַ住
ַ转k
注ָ诇ִ讬诐 u ek
讗谞讬 讜 k ¥
Z4.

y 3zcos u y2 1 k
.   §
0










OURNAL OF 讻讬诪讬讛 讞讬砖讜讘讬转                                                                                                                                                              383
讞专讚讜 AND BOATZ 驻讛 讛讗诇诪谞讟讬诐 诪讟专讬拽住 转诇讜讬 讛诪专讞拽 拽砖讜专讬诐 驻讜讟谞爪讬讗诇讬 讝讜讙 diatomic 讬 15] 17: ² z . : ² Z. < z . < Z.: VR ' 讗讬拽住 r V r, R 讗讬拽住 r 0 k 讘 0 k 1 z z . . z 5a . 讛讬诐 VR q 2 zVR . A P 3 B S k k ² z . : ² Z. < z . < Z.: VR ' 讗讬拽住 r V r, R 讗讬拽住 r 2 k 讘 2 k 5 z z. z . . z 5b . 讛讬诐 VR y VR A P 3 B S k k 诪砖讜讜讗讛Z.. 2 讬谞讬讘讜 注讚 砖诇讜砖 讗谞专讙讬讜转 讘专讜专讜转, , 讗砖专 诪讬讬爪讙 讗转 讛转专讜诪讛 诇讗谞专讙讬讛 讛讻讜诇诇转 讘砖诇 讛注讬专讜专 讛讗诇拽讟专讜谞讬 讜讗转 谞讟专讗拽爪讬讜转 M *] Rg. 诪讻讬讜讜谉 Na r Ar S 陋 讗谞专讙讬讜转 诪注讘专 P 诪讞讜砖讘讜转 讛驻专砖 讘讬谉 讗谞专讙讬讜转 诪讚讬谞讛 住讜驻讬讜转 专讗砖讜谞讬讜转, 讛讗讬谞讟专讗拽爪讬讜转 讛转讞诇转讬 讜驻讬 诪讚讬谞转 Ar] Ar 诇讘讟诇 讘讚讬讜拽. 诪讙专砖讬诐 砖诇 HFD- 驻讜讟谞爪讬讗诇 讛拽专拽注 诇诪讚讬谞讛 Ar] Ar z . z2. z 2. 2, 谞"爪. 12, 讜讗转 Na] Ar 讗讬拽住 S, P, 讜 2. z . S 驻讜讟谞爪讬讗诇讬 谞"爪. 13 讛砖转诪砖讜 讘住讬诪讜诇爪讬讜转 讗诇讛 诪讜爪讙讜转 讘讗讬讜专 1 砖诇 爪. 2. 拽讘注谞讜 讗转 讛讗谞专讙讬讛 totic asymp- 讛驻讜讟谞爪讬讗诇讬诐 *] Ar Na 诪转专讙砖 6,968 住"诪 y 1, 讛诪诪讜爪注 讛诪砖讜拽诇诇 砖诇 讗谞专讙讬讜转 诇 Na * 3P P z 1 r 2 . 讜 3P Pz 3 r 2 . 诪讚讬谞讜转, 14 讜 2 2 讛转注诇诐 诪讛讛砖驻注讜转 砖诇 爪讬诪讜讚 住驻讬谉-诪住诇讜诇 讘讜专讬讛 讗转 讛住讬诪讜诇爪讬讜转. 讟讻谞讬拽讜转 讛讚诪讬讛 讗谞讜 诪讘爪注讬诐 讗讬谞讟讙专爪讬讛 注诇 驻谞讬 讛诪爪讘 讛讛转讞诇转讬 爪讜专讜转 诪驻讜专讟讜转 EQ. 1 注诇 讬讚讬 拽诇住讬 Z. 专讻转 住讬诪讜诇爪讬讛 诪讜谞讟讛z 拽专诇讜. MC 诪讘讜住住 注诇 讗诇讙讜专讬转诐 诪讟专讜驻讜诇讬住 诪拽讜专讬. 18 Lineshapes 讛拽诇讬讟讛 诪讞讜砖讘讬诐 讛讬住讟讜讙专诪讜转 讬讚讬 generat-g 专爪祝 驻住讗讜讚讜 讗拽专讗讬 砖诇 转专诪讬转 acces- 转爪讜专讜转 sible 讜 binning 诪注讘专 en- gies 砖讛讜讙讚专 注诇 讬讚讬 驻讜谞拽爪讬讬转 讛讚诇转讗 讘 EQ. 1, 注诐 专讝讜诇讜爪讬讛Z. 砖诇 20 "诪 y 1. 讬讞讚 注诐 拽诇讬讟讛 lineshape, 讗谞讜 simul- 讘讜-讝诪谞讬转 诇讞砖讘 讗转 讞诇讜拽转 讬讗诇讬 Na] Ar 谞拽爪讬讛, RDF 讗讜 "" g R, "" 讗砖专Z.诪讜讚讚转 讗转 讛讛住转讘专讜转 诇诪爪讬讗转 讗讟讜诐 r 讘讻诇 tance 讗ִ讬- 谞转讜谉 诪讗讟讜诐 Na, 讘讬讞住 诇讗讜转讛 讛讛住转讘专讜转 砖讞讜砖讘转 讗讬讚讗诇讬 讘讗讜转讜 讛爪驻讬驻讜转. 19 讻诇讬 拽讬讘讜诇 诪专讞拽讬 Na] Ar 讘注爪诐 诪谞讬讘 讬专讜转 讛专讚讬讗诇讬 Na] Ar 讛住转讘专讜转 distri- ution 驻讜谞拽爪讬转 RPDF,z 讗砖专 讚讬讜讜讞谞讜. 注诇 讘诇注讚讬 讘讬爪讬专讜转 讛拽讜讚诪讜转 砖诇谞讜 诇 诪注专讻讜转 诪讜爪拽讜转. 2, 20 讗谞讞谞讜 讙诐 诇讬爪讜专 讛住转讘专讜转 讛讝讜讜讬转讬 distri- z . 谞拽爪讬转 bution, F u, F, 讛讬讻谉 讛拽讜讟讘 . z 讜讬讜转 azimuthal u, 讜 F, 讘讛转讗诪讛 砖诇 讗讟讜诪讬 Ar 诪讞讜砖讘转 讘转讜讱 cen- 注专讻转 拽讜讗讜专讚讬谞讟讜转 . red 注诇 讛讗讟讜诐 Na. 讝讛 F u, f 讻讜诇诇 专拽 z 讗讬讜专 1. 3P 住讬诪讜诇爪讬讛 ¤ 住驻拽讟专讜诐 拽诇讬讟讛 -3 讘讗讟讜诐 Na 讘讗转专讬诐 转诪讜专转讬 讬讞讬讚 FCC Ar 讛诪讜爪拽 () = T 20 K 讜- B = T 84()拽 讗转 讛谞转讜谞讬诐 讻讘专 诪讜讻驻诇 讘驻拽讟讜专 ()砖诇 1/2 注诇 诪谞转 诇讛拽诇 注诇 讛诪爪讙转. 讛讛专讻讘讬诐 诪讜专讻讘讬诐 讗讟讜诐 Na 讗讞讚 107 讗讟讜诪讬 Ar 注诐 转谞讗讬 砖驻讛 转拽讜驻转讬讬诐 转诇转 诪诪讚讬 诪讙讘讬诇讬诐 讗转 讛讻专讻讬诐 诇讗诇讛 讘讚专讱 讻诇诇 谞讻讘砖 注诇 讬讚讬 108 讗讟讜诪讬 Ar. 讗转 讛谞转讜谞讬诐 讛讬讜 讘诪诪讜爪注 () 诪注诇 1.7 = 10 转爪讜专讜转,6 讗诇讛 b 诪注诇 1.0 = 10 6 转爪讜专讜转. () 转专讜诪讜转 "" 专讗砖讜谉 砖讻谉 拽专讜讘 "" 讗讟讜诪讬 Ar; 讻诇讜诪专, 讗诇讛 讗讟讜诪讬诐 Ar 注诐 诪专讞拽讬诐 砖诇 讘讬谉 3.0 诇讘讬谉 5.0 诪讛讗讟讜诐 Na. 讗谞讞谞讜˚ 诇讗诪抓 讗转 讛讗诪谞讛 讻讬 F u, f 讛讜讗 拽讘讜注 注讘讜专z 谞讜讝诇 讗讬讝讜讟专讜驻讬讬诐,. 讜诇讻谉 讛诪住驻专 讛讻讜诇诇 砖诇 Ar 讗讟讜诪讬诐 讘讬谉 3.0 讻讚讬 5.0 诪 讗讟讜诐 Na 讛讜讗˚ 谞讬转谞讜 注诇 讬讚讬 HH F u, f 讞讟讗z u 讚 u 讚 .讜.Z讗谞讜. 诪砖转诪砖讬诐 讘砖谞讬 g ZR. 讜 F u, f 讻讚讬 z诇注讝讜专 诇讗讘讞谉. 谞讜讻讞讜转 砖诇 讞驻爪讬诐 住讜驻讬转 讘讙讜讚诇 讘住讬诪讜诇爪讬讜转 砖诇谞讜. 住讬诪讜诇爪讬讛 讻诇 诪转讞讬诇讛 注诐 讬讞住 configu- 专讗砖讜谞讬 砖诇 讗讟讜诐 Na 讜 perturbers Ar 砖诇讛 诪讘讜住住 注诇 住专讬讙 Ar FCC, 讛专讞讬讘讛 isotropically 诇讛谞讬讘 84 VOL. 18, NO. 3 驻讬驻讜转 诪住驻专 讗讟讜诪讬 谞讟讜 讛诪转讗讬诪讛 诇诪注专讻转 谞讞拽专转. 转拽讜驻讛 专讗砖讜谞讛 "" 诪讜诐 "", 砖讘讜 讻诇 讗讟讜诐 谞讬转谉; 10 4 讛讝讚诪谞讜讬讜转 诇拽驻讜抓, 诪砖诪砖转 讻讚讬 诇注讜讚讚 讬专转 讗讬讝讜谉 砖诇 讗谞住诪讘诇 诇驻谞讬 讛讛爪讟讘专讜转 砖诇 讛讬住讟讜讙专诪讜转. 讛砖转诪砖谞讜 砖诇讜砖讛 拽讜讘讬讬讛 讙讜讚诇 砖讜谞讛 "" 转讗讬诐 "" 讘 诪讜诇爪讬讜转 讗诇讛: 讗 4 = 4 = 4 讗讜住祝 砖诇 100 诪讟讜住讬诐 讛诪讻讬诇讬诐 32 z . 讟讜诪讬诐 讛讻讜诇诇; 讗谞住诪讘诇 诪讟讜住 6 = 6 = 6 讘住讱 108 讗讟讜诪讬诐; 讜诪注专讻转 讟讜住 8 = 8 = 8 讘住讱 256 讗讟讜诪讬诐. 注诐 砖诇讜砖转 转谞讗讬 砖驻讛 转拽讜驻转讬讬诐 诪讚讬诐 注诐 讛 '讗诪谞转 转诪讜谞转 讛诪讬谞讬诪讜诐 "" 砖诪砖讜 simu- 诪注专讻讜转 讗讬谞住讜驻讬讜转 讗讜讞专. 19, 21 讻诇 驻讜讟谞爪讬讗诇讬 讛讗讬谞讟专讗拽爪讬讛 讜讛讞讬砖讜讘讬诐 砖诇 拽砖专讬 proper-驻讗讬诐 诪讘谞讬讬诐 谞拽讟注讜 注诇 驻专讚讜转 讗讟讜诪讬讜转 讬讜转专 诪诪讞爪讬转 讗讜专讻讜 砖诇 拽爪讛 讗. 讗谞讞谞讜 讙诐 讘拽爪专讛 谞讬住讬讜谞讬 注诐 讘讬讟讜诇 转谞讗讬 讛砖驻讛 讛转拽讜驻转讬 讻诇讬诇 注诇 讬讚讬 讘转 讗谞住诪讘诇 砖诇 141 讗讟讜诪讬诐 诇讻诇讜诇 讗转 z 注讟驻讜转" 砖诪讜谞讛 "专讗砖讜谞讜转" 讘诪讘谞讛 FCC 讘拽讜驻住讗 讻讚讜专讬转. 拽砖讬讞讛. 住讬诪讜诇爪讬讜转 诇讜 讛讬讜 讞诇拽 诪讛诪讗诪抓 砖诇谞讜 诇讝讛讜转 讜诇砖谞讜转 讻诇 讞驻抓 讛爪讬讙 讬讚讬 讛砖讬诪讜砖 诇谞讜 转谞讗讬 砖驻讛 转拽讜驻转讬讬诐. 讘讟诪驻专讟讜专讜转 爪驻讬驻讜讬讜转 讛诪转讗讬诪讜转 liq- Ar ID, 讘转讞讬诇讛 讗讟讜诐 Na 讘诪讬拽讜诐 讛诪专讻讝讬转 讬诪爪讗 讗转 讚专讱 讘诪讛讬专讜转 讗诇 专 讛转讬讘讛, 砖讘讜 住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 谞转专谉 讛讞诇祝 讛住转讻诐 讜讗讞专讬讜 讘讗讛 转拽讜驻讛 诪讞讚砖 讗讬讝讜谉 拽爪专 砖讘诪讛诇讻讜 讛爪讟讘专讜转 砖诇 诪诪讜爪注讬诐 讗谞住诪讘诇 讛讜砖注讛. 讘诪诪讜爪注, 讗讟讜诐 Na "讛讬讛" 诪驻讜讝专 "" 讗转 讜 5-A 诪专讞拽 讘讻 5000˚ 讚讬诇讜讙讬 谞讬住讬讜谉 0.3-A 讗讜专讱 诪专讘讬 诇讻诇˚. 讻诇 讗讟讜诐 砖诇 讗谞住诪讘诇 注讜砖讛 100 谞住讬讜谞讜转 诇拽驻讜抓 讛讘讗讬诐 讻诇 讗讬专讜注 recentering 诇驻谞讬 sumption 诪讞讚砖 砖诇 转讛诇讬讻讬 诪讬爪讜注. 注诐 讝讗转, 讻诪讛 讞驻爪讬诐 讘专讜专讬诐 砖诇 转讛诇讬讱 recentering 诇讛转诪讬讚 讗讬谞驻专讗 vide 谞转讜谞讬诐z 讗砖专, 诇驻讞讜转, .讛诐 砖讜谞讬诐 讗讬讻讜转讬讬诐 诪讗诇讛 砖讛讜爪讙讜 注诇 讬讚讬 砖讬诪讜砖 转谞讗讬 砖驻讛 转拽讜驻转讬. 转讬拽讜谞讬诐 讗专讜讱 讟讜讜讞 注专讻转 讙ְ诪ִ讬诪ָ讛 讛驻讜讟谞爪讬讗诇 砖诇谞讜 诪讞讬讬讘转 砖讬诪讜砖 转讬拽讜谞讬诐 诇讟讜讜讞 讗专讜讱 注拽讘讬讬诐 讗谞专讙讬讜转 诪注讘专 culated 讛讘讜住专. 谞"爪. 2 讛专讗讬谞讜 讗讬讱, 讘转讜讱 讛诪讜讚诇 诪讛住讚专 讛专讗砖讜谉 讛驻砖讜讟 砖诇谞讜, 讙讝 诇-诪讟专讬拽住 诪砖诪专转 讛讗谞专讙讬讛 砖诇 centroid 砖诇 讛诇讛拽讛 讜住驻讬讞讛 诪讛讛讬注讚专 讗讬谞讛 转诇讜讬讛 rangement 讘诪注专讻讬诐 讛讝讜讜讬转讬 砖诇 perturbers Ar 住讘讬讘 讗讟讜诐 Na. In fact, the shift is given by a simple sum- mation over Na]Ar pairs of the so-called ‘‘dif- ference potential’’ between the spherical average of the excited Na*]Ar interactions and the 讜讘讛诪砖讱 讬讬砖讗专 讙讬讗讜诪讟专讬讛 讝讛 诪讬谞讬 mizes 讗转 诪住驻专 讗讬谞讟专讗拽爪讬讜转 沤 2 . ground-state Na]Ar X S diatomic potential see a] Ar, 砖讛谉 驻讞讜转 谞讜讞讜转 讗谞专讙讟讬讜转 诪 Ar] Ar 讘ֵּ讬谉 沤 . . ref. 2: eq. 10 and Fig. 1c . Thus, the missing long-range contributions to the centroid shift, . D E corr , can be estimated by integration of the dif- 注讜诇讜转. 诪爪讘 讝讛 讚专砖 谞讜讛诇 砖讜讘 讜砖讜讘 recentering 讗讟讜诐 Na. 讛转诪拽诪谞讜 注诇 讞诇驻转 讛诪讬拽讜诐 砖诇 讗讟讜诐 Na 注诐 讝讛 砖诇 讗讟讜诐 Ar 讛拽专讜讘 讘诪专讻讝 讛转讬讘讛, 沤 . ference potential, V R , over a constant density 讗讬诪转 讗讟讜诐 Na 讜拽驻抓 讗诇 注诪讚讛 讬讜转专 诪讞抓 讚专讱 诪诪专讻讝 讛转讬讘讛 诇拽讬专 continuum of perturbers: shift 转讬讘讛. 讝讛 ` 沤 . D E s 4 pr H 2 Ar V R R dR corr shift R cutoff ABLE I. 沤 沤6. ummary of Long-Range Transition Energy Correction Factors Used in This Study. a nsemble, stems simulated T K( ) ( 3 ) R ˚ D E ( cm y 1 ) r g / cm cutof f (A) corr Ar -atom fcc 4=4=4 cell Ar liquid 84 1.416 5.72 y 245 8-atom fcc 6=6=6 cell Ar solid 20 1.764 7.97 y 215 Ar solid 84 1.623 8.20 y 175 Ar liquid 84 1.416 8.58 y 130 Ar fluid 150 0.529 11.92 y 10 6-atom fcc 8=8=8 cell Ar liquid 84 1.416 11.44 y 25 1-atom rigid spherical box Ar liquid 84 1.416 11.64 y 25 a Values of D E are rounded to the nearest 5 cm y 1. The densities of the Ar solids are taken from ref. 22, the other densities are corr from ref. 23. OURNAL OF COMPUTATIONAL CHEMISTRY 385 AJARDO AND BOATZ ABLE II. ummary of Optical Absorption Peaks Calculated in This Study. a nsemble, Absorption y 1 ) Peak shifts from y 1 ) Centroid y 1 ) stems simulated peak energies cm ( free Na atom cm ( shift cm( -atom fcc 4=4=4 cell Ar liquid, T = 84 K 17155, 17675, 18355 + 185, +705, +1385 + 730 8-atom fcc 6=6=6 cell Ar solid, T = 20 K 17545, 17745, 17965 + 575, +775, +995 + 780 Ar solid, T = 84 K 17245, 17705, 18185 + 275, +735, +1215 + 725 Ar liquid, T = 84 K 17050, 17530, 18190 + 80, +560, +1220 + 600 Ar fluid, T = 150 K 16830, 17650sh y 140, +680sh + 175 6-atom fcc 8=8=8 cell Ar liquid, T = 84 K 17015, 17495, 18115 + 45, +525, +1145 + 560 1-atom rigid spherical box Ar liquid, T = 84 K 17155, 17735, 18395 + 185, +765, +1425 + 775 a All energies include the long-range corrections listed in Table I, and are rounded to the nearest 5 cm y 1. sh = shoulder. his estimate is only as good as the assumption of w 沤 . x onstant density i.e., constant g R implicit in eq. .; the reader should note that this assumption is particularly ad for the Na r Ar simulations em- 沤 l. oying the 32-atom 4=4=4 cell in which the cutoff is actually less than the typical distance om the Na atom to the second solvation shell of Ar atoms. Table ncludes a summary of the bulk r densities r 沤 Ar . , truncation distances R 沤 cutoff . , nd long-range energy corrections used in the sim- ulations. Results N A ATOM IN SOLID A R 沤 2 . Figure 1 shows the simulated Na* 3p P ¤ Na 2 . s S absorption lineshapes for Na atoms trapped in single ubstitutional sites in solid fcc Ar at s 20 K, and T s 84 K, calculated using the 108 atom ensembles. The pectra show the classic triplet absorption feature we have come expect 2 r dynamically distorted trapping sites with highly symmetrical quilibrium structures; the po- sitions of the absorption peaks e included in Table II. Figure 2 shows the Na]Ar RDFs, and Figure 3 shows the ngular probability distributions, from the same simulations as escribed for Figure 1. The positions of the peaks in the RDFs, nd in the 沤u, f , are. characteristic of the octahedral single substitutional fcc te, 20 with a minor radial expan- sion of the first nearest neighbor r shell relative to fcc solid Ar. FIGURE 2. Simulated Na ]Ar RDFs for a Na atom in single substitutional sites in solid Ar at a T = 20 K (讜 )() 讘 = T 84 K; 讛专讻讘讬诐 讜驻专诪讟专讬诐 住讬诪讜诇爪讬讛 讻诪讜 转讬讗专 注讘讜专 讗讬讜专 1. 讛谞转讜谞讬诐 讻讘专 诪讜讻驻诇 讘驻拽讟讜专 砖诇() 1/2 注诇 诪谞转 诇讛拽诇 注诇 讛诪爪讙转. N ATOM 讘谞讜讝诇 R 讗讬讜专 4 诪专讗讛 讗转 P Na * 3P 讛诪讚讜诪讛 ¤ Na z 2. 2. z 3s S lineshapes 讛拽诇讬讟讛 注讘讜专 讗讟讜诪讬诐 Na 讘 liq- UID Ar 讘 T 讛讬诐 84 K, 诪讞讜砖讘 转讜讱 砖讬诪讜砖 讘诪讙讜讜谉 砖诇 专讻讘讬诐; 驻住讙讜转 讛拽诇讬讟讛 诪讚讜讜讞讜转 讘讟讘诇讛 讛砖谞讬讬讛. 讛住驻拽讟专讜诐 讻诇 诪专讗讬诐 讘讘讬专讜专 转讘谞讬转 拽诇讬讟转 砖诇讬砖讬讬讛 讘专讜专讛, 讜讗转 similar- 专讘 讗讞专 86 VOL. 18, NO. 3 讜专 3. 诪讙专砖讬诐 拽讜谞讟讜专 砖诇 诪讚讜诪讛 讛讝讜讜讬转讬 谞拽爪讬讜转 讛驻爪讛, F u, F, 砖诇 讗讟讜诪讬z Ar 讛砖讻谉. 拽专讜讘讬诐 住讘讬讘 讗讟讜诐 Na 讘讗转专讬诐 诪讜专转讬 讬讞讬讚讬诐 诪讜爪拽 讘讻诇 =()T 20 K 讜- B = T 84 K;()讛专讻讘讬诐 讜驻专诪讟专讬诐 住讬诪讜诇爪讬讛 讻诪转讜讗专 讜专 讗讬讜专 1. 讜讬 诪转讗专 诪转讗讬诪讬诐 诇诪讙讜讜谉 F u, f 注专讻讬诐 z . 讘讜转 砖诇() 0 注讚 35 讘诪专讜讜讞讬诐 砖诇 5, 讜 讘 讘 注拽讘讜转 砖诇 0 注讚 12 讘拽驻讬爪讜转()砖诇 2. 专讜诪讜转 诪谉 "" 砖谞讬 讻谉 "拽专讜讘讬诐" 讗讟讜诪讬 Ar 诪转拽专讘讬诐 讘转讜讱 5 讗 '砖诇 讗讟讜诐 Na 讛讜专讞拽讜 讘讻讜讜谞讛˚. es 讗砖专 讛谞诐 讬讜爪讗讬 讚讜驻谉, 讘讛转讞砖讘 讘讛讘讚诇讬诐 讘诪讘谞讬诐 讛诪讚讜诪讬诐 谞讬讻专讜 讜专 5, 讗砖专 诪爪讬讙 讗转 Na] Ar RDFs, 讜 讘讗讬讜专 6, 讗砖专 诪爪讬讙 讗转 讛住转讘专讜讬讜转 讝讜讜讬转讬转. 诇讚讜讙诪讛, RDFs 诪讞讜砖讘 诇驻讬 108-, 256-, 32-讗讟讜诐 FCC 专讻讘讬 讙讘讜诇 讗讬讜专. 5a] 讙 z . 专讗砖讜谉 讻诇 讛砖讬讗 讘住诪讜讱 4.75 A,˚ 讗讜诇诐, 注诐 讙讘讛 砖讬讗 讘讛转讗诪讛 砖诇 1.85, 75, 讜 1.98. 讻诪讜 讻谉, RDF 注讘讜专 讗谞住诪讘诇 141-讗讟讜诐 讛诪讜爪讙讬诐 讘转注专讜讻讜转 讜专 5D 注讬讜讜转讬诐 讘专讜讟讜, 讻谞专讗讛 讘砖诇 incom- 讗讬讝讜谉 plete 讘注拽讘讜转 讗讬专讜注讬诐 recentering, 讜诇砖讬诪讜砖 砖诇 讛讗专"讬 bound- 讛讻讚讜专讬 讛拽砖讬讞; 注诐 转, 讻诇 讛住驻拽讟专讜诐 讛诪讚讜诪讛 讚讜诪讬诐 诪讗讜讚. 讻诪讜 讻谉, 讘讞讬谞讛 讗讬讻讜转讬转 砖诇 驻爪讜转 angu- 诇讗专 讘讗讬讜专 6 诪讙诇讛 住讜驻讬 讘专讜专 驻爪讬诐 讘讙讜讚诇 讘诪讬讜讞讚z 讗讬讜专. 6c 讗砖专 诇讗 谞专讗讛. 砖讬砖 讻诇 讛砖驻注讛 讚专诪讟讬转 注诇 专讜转 line- 诪讞讜砖讘. 讗谞讞谞讜 讙诐 讘爪注谞讜 住讚专讛 拽爪专讛 砖诇 住讬诪讜诇爪讬讜转 讻讚讬 诇拽讘讜注 讗转 讛讛砖驻注讜转 诇 讛住专讛 讗讟讜诪讛 Ar 讗讞讚 讗讜 讻诪讛, 诪谉 讘住讘讬讘讛 讛拽专讜讘讛 砖诇 讗讟讜诐 Na, 讘 转讞讬诇讛 108-讛讗讟讜诐 FCC 讙讘讜诇 en- semble. 注讘讜专 讘讟诪驻专讟讜专讛 谞诪讜讻讛 a r 诪讜爪拽讬诐 Ar, 讛专讗讬谞讜 讻讬 讛诇讬讱 讝讛 诪讜讘讬诇 诇诪砖驻讞讛 砖诇 讗转专讬 诇讻讬讚讛 专讙讜注 驻讜转讟讬转 注诐 诪讘谞讬诐 诪拽讜诪讬讬诐 ferent dif- 诪讗讜讚 lineshapes 讛拽诇讬讟讛. 2 讜专 7 诪专讗讛 讻讬, 注诇 讟讜专住 讝讛 讟诪驻专讟讜专讛 讙讘讜讛讛 讘讛讜讜讛 爪驻讬驻讜转 谞诪讜讻讛, 住专讛 讗讟讜诪讛 Ar 谞讜住祝 讻谞专讗讛 专拽 转讜爪讗讛 讛讬讗 讛驻讞转讛 谞讜住驻转 砖诇 爪驻讬驻讜转 讝诇 Ar, 讗砖专 讘讗讛 诇讬讚讬 讘讬讟讜讬 讛住驻拽讟专讜诐 讘注讬拽专 讻诪注讘专 讻讞讜诇 诪讜驻讞转 住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 谞转专谉 讗讬讜专 4. 3P 住讬诪讜诇爪讬讛 ¤ 住驻拽讟专讜诐 讛拽诇讬讟讛 -3 讘讗讟讜诐 Na 讘谞讜讝诇 Ar 讘 = T 84 K, 诪讞讜砖讘 讘讗诪爪注讜转 讗专讘注讛 讘讛专讻讘讬诐 砖讜谞讬诐: 讗 108-讗讟讜诐,()6 = 6 = 6 100 讛专讻讘转 诪讟讜住 注诐 转谞讗讬 砖驻讛( ) 转拽讜驻转讬转 FCC; () 讘 -256-讗讟讜诐, 8 = 8 = 8 讛诪讟讜住 FCC; 讙 32-讗讟讜诐, () 4 = 4 = 4 讛诪讟讜住 FCC; 讜- D 讘讗讜住祝 ()141-讗讟讜诐 ˚ 拽讜驻住转 讻讚讜专讬 谞讜拽砖讛 砖诇 11.64 讗 专讚讬讜住 诪住驻专 转爪讜专讜转 讘诪诪讜爪注 诇讻诇 注讘讜专 讻诇 住讬诪讜诇爪讬讛 讛讬讜: () 6 ( ) 6 ( ) 6 () 2.0 = 10; 讘 1.9 = 10; 讙 5.0 = 10; 讜 讚 1.0 = 10 6. 诪谉 讛讗谞专讙讬讛 诪注讘专 诇砖诇讘 讙讝. 讘住讜驻讜 砖诇 讚讘专, 讛拽讟谞转 讛爪驻讬驻讜转 砖诇 perturbers 住讘讬讘 讗讟讜诐 Na 诪砖谞讛 讗转 lineshape 诪转讜讱 砖诇讬砖讬讬讛 驻讞讜转 讗讜 讬讜转专 住讬诪讟专讬 诇 住讬诪讟专讬, 讻讞讜诇 诪讜砖驻诇, 讻驻讬诇-驻诇讜住-讙讜驻讬讬转 讚驻讜住; 专讗讛 讗讬讜专 7F. 讛诪砖讱 讛诪讙诪讛 讻讬 讬转讘专专 讘住注讬祝 讛讘讗. N ATOM IN A R 谞讜讝诇 讘砖诇讘 讛拽专讬讟讬 砖诇讛 讗讬讜专 8 诪专讗讛 讗转 P Na * 3P 讛诪讚讜诪讛 ¤ Na z 2. 2. z 3s S 讛拽诇讬讟 lineshape 讘讗讟讜诐 Na 讘 Ar OURNAL OF 讻讬诪讬讛 讞讬砖讜讘讬转 387 讞专讚讜 AND BOATZ 讜专 5. 住讬诪讜诇爪讬讛 Na] Ar RDFs 讘讗讟讜诐 Na 讘谞讜讝诇 Ar 讘 = T 84 K; 讛专讻讘讬诐 专诪讟专讬诐 住讬诪讜诇爪讬讛 讻诪转讜讗专 注讘讜专 讗讬讜专 4. 拽讜爪讬诐 拽讟谞讬诐 注拽讘讜转 讚 讘讬谉() 3 讜 4 A 讛诐 讞驻爪讬诐 砖诇 讛讗讟讜诐˚ Na "" recentering "转讛诇讬讱" 诪转讜讗专转 讘讟拽住讟. 讝诇 讘爪驻讬驻讜转 讛谞拽讜讚讛 讛拽专讬讟讬转 砖诇讛 讘讘讬转 T 讛讬诐 150 K, 诪讞讜砖讘 讗诪爪注讜转 讗谞住诪讘诇 108-讛讗讟讜诐. 讛住驻拽讟专讜诐 诪专讗讛 驻住讙讛 讞讚讛 诪注讟 讚讜诪讛 诪讜住讟转 诪谉 讗谞专讙讬转 诪注讘专 Na-讗讟讜诐 讞讬谞诐 讻转祝 专讞讘讛 讛诪砖转专注转 诇 讗谞专讙讬讜转 讙讘讜讛讜转, 讜讝讛 诪讗讜讚 砖讜谞讛 拽诇讬讟 讛砖诇讬砖讬讬讛 砖转讜讗专 诇注讬诇. z . 讗讬讜专 9 诪爪讬讙 讗转 注拽讜诪转 Na] Ar RDF 诪讜爪拽 诪讗讜转讜 住讬诪讜诇爪讬讛 讻诪转讜讗专 讘讜专 Fig- 专 8. 讛砖讬讗 讛专讗砖讜谉 诪转专讞砖 诇讬讚 4.9 A, 拽专讜讘 诪讗讜讚 ˚ 2. 诪讬谞讬诪讜诐 砖诇 讛拽专拽注 诇诪讚讬谞讛 Na] Ar 讗讬拽住 S z 讟谞爪讬讗诇 diatomic 讘 5.01 A, 讜讗讝 RDF˚砖讻讻讛 讘诪讛讬专讜转 诇砖讜讜讬 砖诇 讞讚讜转 讛讗住讬诪驻讟讜讟讬 砖诇讛. 讛注拽讜诪讛 讛诪拽讜讜拽讜转 讘讗讬讜专 9 诪专讗讛 讗转 Na] Ar DF 砖诪讞讜砖讘 T 讛讬诐 150 K, 讜讘砖谞转 讙讘讜诇 爪驻讬驻讜转 讗驻住 Ar, 讻诇讜诪专, 讛谞讞讛 拽讬诇讜转 砖诇 Na] Ar 讗讬拽住 S poten- diatomicz2. 讗讬讜专 6. 诪讙专砖讬诐 拽讜谞讟讜专 砖诇 诪讚讜诪讛 讛讝讜讜讬转讬 驻讜谞拽爪讬讜转 讛驻爪讛, F u, F, 砖诇 "" 砖讻谉z 讛拽专讜讘. "" Ar 讗讟讜诐 住讘讬讘 讗讟讜诐 Na 讘谞讜讝诇 Ar 讘 = T 84 K; 讛专讻讘讬诐 讜驻专诪讟专讬诐 住讬诪讜诇爪讬讛 讻诪转讜讗专 注讘讜专 讗讬讜专 4. F u, f 讟讜讜讞讬诐 讘诪专讜讜讞讬诐z. 拽讜谞讟讜专 讛诐: 0.()6 讻讚讬 0.9; 爪注讚 0.05; 讘 0.55 讻讚讬 .8()爪注讚 0.05; () 0.3 讙 诇 1.2 爪注讚 0.15; 讜 讚 0.6 讻讚讬 1.3 爪注讚() 0.1. tial 讜讗转 讛驻讜讟谞爪讬讗诇 砖诇 讻讜讞 诪诪讜爪注: Z. w Na] Ar Z. 讗讬拽住 Ar Z. g R 陋 Exp y V R r KT 讻驻讬 砖 r 陋 0 7 讛讛讘讚诇讬诐 讘讬谉 讛注拽讜诪讜转 讛诪讜爪拽讜转 诪拽讜讜拽讜讜转 讘讗讬讜专 9 诪爪讬讬谞讬诐 讗转 讛讞砖讬讘讜转 砖诇 讗讬谞讟专讗拽爪讬讜转 multiperturber multaneous si- 讘 TEM sys- 讝讛. 讚讬讜谉 讛注专讜转 诪拽讚讬诪讜转 讛讛转诪讚讛 砖诇 诪讘谞讛 FCC 讜讗转 lineshape 讛砖诇讬砖讬讬讛 讛拽诇讬讟讛 讛拽砖讜专讬诐 讘住讬诪讜诇爪讬讜转 Ar 讛诪讜爪拽讜转 诪诪砖 注讚 84 K 注讜诇讛 讻讬 转讜驻注讜转 注讬讜讜转 讚讬谞讗诪讬 诇讘讚 驻讞讬转 讞砖讘讜谉 注讘讜专 注讜爪诪转 splittings 讛砖诇讬砖讬讬讛 爪讬讬谉 谞讬住讜讬讬 谞驻砖讬 Na r 诪注专讻讜转 诪讟专讬拽住 Rg. 24 讛注专讛, how- 讗讬 驻注诐, 讻讬 讛转讜爪讗讜转 砖诇谞讜 诇讗 诇讛驻专讬讱 讘讗住.讗讬.讗住 hypothe- 砖讛诪讘谞讛 讛诪拽讜诪讬 住讘讬讘 讟讜诪讗转 M 讗讟讜诪讛 讬讻讜诇 诇讛讬讜转 讗诪讜专驻讬, 讗讜 讘讻诇 讚专讱 讗讞专转 stati- 拽讗诇讬 诪讜驻专注. 88 VOL. 18, NO. 3 住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 谞转专谉 讛住驻专讛 8. 3P 住讬诪讜诇爪讬讛 ¤ 住驻拽讟专讜诐 拽诇讬讟讛 -3 讘讗讟讜诐 Na 讘谞讜讝诇 Ar 讘爪驻讬驻讜转 讛谞拽讜讚讛 讛拽专讬讟讬转 砖诇讛 讘讘讬转 = T 150 K, 诪讞讜砖讘 讘讗诪爪注讜转 讗谞住诪讘诇 108-讛讗讟讜诐 注诐 转谞讗讬 砖驻讛 转拽讜驻转讬转 FCC, 讜 讘诪诪讜爪注 诇讻诇 1.5 = 10 6 转爪讜专讜转. 诇注讬讜讜转 讛住讜驻讬转-SIZE 讘讙诇诇 讛 F u, f 注专讻讬诐z诪讞讜砖讘讬诐. 讘转讜讱 诪住讙专转 讛转讬讬讞住讜转 诪诪讜拽讚转 注诇 讛讗讟讜诐 Na, 讗讘诇 注诐 讗讜专讬讬谞讟爪讬讛 讘诪专讞讘 拽讘讜注, 讘谞讜讻讞讜转 讻诇 讜专 7. 3P 住讬诪讜诇爪讬讛 ¤ 住驻拽讟专讜诐 讛拽诇讬讟讛 -3 讘讗讟讜诐 Na 讘谞讜讝诇 Ar 讘 = T 84 K, 讞讜砖讘讬诐 诇驻讬 转谞讗讬 讛砖驻讛 转拽讜驻转讬讬诐 FCC 讛诪转讗讬诐 讗谞住诪讘诇 108-讛讗讟讜诐, 讗讘诇 诪住驻专讬诐 砖讜谞讬诐 砖诇 Ar rturbers: 讗 107() 讗讟讜诪讬诐 Ar; 讘 106 讗讟讜诪讬诐() Ar; 讙 105 () 讟讜诪讬 Ar; 讚 103() Ar 讗讟讜诪讬诐; 讗讟讜诪讬 讚讜讗专() 101 Ar; 讜 F 94 讗讟讜诪讬 Ar. 讘讻诇() 拽专讛, 讗转 讛住驻拽讟专讜诐 讛讬讛 讘诪诪讜爪注 诇讻诇 0 = 10 5 转爪讜专讜转. 讜讘讗砖专 住讬诪讜诇爪讬讜转 Ar 讛谞讜讝诇讬讜转, 讛讗讜驻讬 讻诪讜讘谉 "" 讛谞讜讝诇 讚诪讜讬 "" 砖诇 Na] r RDFs, 讜讗转 讞讜住专 讛专讙讬砖讜转 诇讻讗讜专讛 砖诇 讛住驻讬讙讛 诪讚讜诪讛 eshapes 讗诇 讞驻爪讬诐 讛诪讘谞讬讬诐 砖谞爪驻讜 诇诪砖诇, w zu, 讜 诪谉 讗谞住诪讘诇. 32-讛讗讟讜诐, 诪拽谞讛 讘讬讟讞讜谉 讜讘讛转讗诐讗讬拽住诇转讞讝讬转 砖诇谞讜 砖诇 eshape 拽诇讬讟转 砖诇讬砖讬讬讛 注讘讜专 Na r 诪注专讻转 Ar. 讗谞讜 谞谞住讛 z l. 转讜讞 讻诪讜转讬 讬讜转专 砖诇 讞驻爪讬诐 诪讘谞讬讬诐, 讜讻谉 讛砖讜讜讗讛 诪驻讜专讟转 讬讜转专 讘讬谉 讬住讜讬 诇讘讬谉 住讬诪讜诇爪讬讛, 诇讛诇谉. 讗讬讜专 9. 住讬诪讜诇爪讬讛 Na] Ar RDF 诪谉 讛讞讬砖讜讘 诪转讜讗专讬诐 注拽讜诪讬诐 诪讜爪拽 讗讬讜专 8. 讛注拽讜诪讛( 讛诪拽讜讜拽讜转) 诪专讗讛 讗转 Na] Ar RDF 讘 诪讙讘诇转 讛爪驻讬驻讜转 讛谞诪讜讻讛 Ar 诪讞讜砖讘 注讘讜专 = T 150 K 讘讗诪爪注讜转 EQ. 7. () OURNAL OF 讻讬诪讬讛 讞讬砖讜讘讬转 389 讞专讚讜 AND BOATZ 讘谞讛 讘谞转讜谞讬诐 诪 住讬诪讜诇爪讬讜转 砖诇 诪注专讻讜转 谞讜讝诇讬讜转 诪爪讘讬注 注诇 住讟讬讬讛 诪讘谞讛 谞讜讝诇讬 诪讚讜诪讛 讘讗诪爪注讜转 32-讗讟讜诐 en- semble, 讗讘诇 专拽 注讚 l 讛讬诐 8. 诇讗讻讜转讬转 诪谉 讟讘注 讗讬讝讜讟专讜驻讬讬诐 讛讬讚讜注 砖诇 谞讜讝诇讬诐 讗诪讬转讬讬诐. 诇诪专讘讛 讛诪讝诇, 注讜爪诪转 讛诪拽讚诪讬诐 讗诇讛 驻讜讞转转 注诐 讛讙讚诇转 讙讜讚诇 ble ensem-; 注讘讜专 讗讟讜诐 讛驻爪讜转 讛讝讜讜讬转讬 讘讗讬讜专 6 诇讛专讗讜转 拽诪讟 讚讛 讘讚驻讜住讬诐 讙诇讜讬讬诐 讗转 讙讜讚诇 ble 256 讗谞住诪讘诇 讗驻讬诇讜 l nsem- 讛讜讗 注诇讛 诪 32 讻讚讬 108 讻讚讬 256 讗讟讜诪讬诐. 谞讬住讬谞讜 诇讻诪转 讗转 爪诪转 讛讞驻爪讬诐 讛诪讘谞讬讬诐 讗诇讛 讘讗诪爪注讜转 讛专讞讘讛 诪讚讜诪讛 注专讱 讜 M 讛讬诐 讚驻讜住 0, 4 注讚讬讬谉 拽讬讬诐, 讗讘诇 讘拽讜砖讬 谞讬转谉 诇讛讘讞讬谉 讘讜, 注诐 住讚专 讛讙讜讚诇 砖诇 a l, m 注专讻讬诐 诇讛讬讜转 讚讜诪讛 注诐 讛讘讛讬专讜讬讜转 砖诇 . 讘 l, m 注专讻讬诐. 诇讜讞 讙 诪驻专讟转 讗转 住讚专 讛讙讜讚诇 砖诇 讻诪讛 z 谞讘讞专 讗驻讬诇讜 讝讬讜谞讬诐 诪拽讚诪讬 讛转驻砖讟讜转 讝讜讙讬讜转, nor- malized 诇住讚专 讛讙讜讚诇 u, 讜 讘转讜讱 诪讛 砖诪讻讜谞讛 "" 讛讛讙讚专讛 讛拽诇讗住讬转, "" 讗讜 "" 讗诪讬转讬 "" 专诪讜谞讬讜转 住驻专讬讜转 25: 砖诇 讗讬讝讜讟专讜驻讬讬诐 a 0, 0 2 l q 1 l y M ! 诪拽讚诐; 讝讛: . l, m u, f 讬诐. ( z . z a l, m 讗驻讬诇讜 z z . R 讛讬诐 z 10 . 2 p l q M ! . Z. l, m a 0, 0 = P 讞ַ住ַ转 注ָ诇ִ讬诐w u Z讞ַ住ַ转.讗讬拽住注ָ诇ִ讬诐 zM 讜 8 l, m 讗谞讞谞讜 讙诐 诇爪讬讬谉 讻讘讚专讱 讗讙讘 cients 讛专讞讘讛 coeffi- 注讘讜专 讗谞住诪讘诇 讛 P 讞ַ住ַ转 注ָ诇ִ讬诐 u 诪拽讜砖专讬诐wZ.诇讝讗讬拽住 141-讗讟讜诐 讘转讬讘讛 讛讻讚讜专讬转 讛拽砖讬讞讛 讛诐 讙诐 诪讗讜讚 拽讟谞讜转, 讗讘诇 讗诐 讝讛 l, m 谞讜讘注讬诐 诇转谞讗讬 讛讙讘讜诇 讛讻讚讜专讬讬诐, 讗讜 诇讛驻专注讜转 诪转诪讬讚 讛爪讬讙讜 讗转 转讛诇讬讱 谞拽爪讬讜转, 讛注专讻讛 讘讗诪爪注讜转 诪住驻专讬转 讬砖谞讛 住讬诐; 讛 Y 26 诪讜讝专 z . tering recen- , 诇讗 讘专讜专. l, m u, f 诪讜讙讚专讬诐 讘讗讜驻谉 讚讜诪讛 诪注讟 讛讞诇驻转 cos M 讜 注诇 讬讚讬 讞讟讗 M 讜. z . z . z . 诪拽讚诪讬诐 砖诇 讛讛专讞讘讛 F u, f 注诇 讗祝 讝讬讜谞讬诐 讛专诪讜谞讬讜转 讝讜讙讬讜转 讻讚讜专讬讜转 转讜爪讗讜转 讗诇讜 诪爪讘讬注讜转 注诇 讻讱, 讗祝 注诇 驻讬 住讬诪讜诇爪讬讜转 专驻讗讬诐 讘讛讜讜讛 讗讬谞谉 诪讬转讬讜转 讜讘讻讱 谞讬转谞讜转 注诇 讬讚讬: 专讙讬砖讜转 诇谞讜讻讞讜转 砖诇 讞驻爪讬诐 讛诪讘谞讬讬诐 讗诇讛, 诪讗诪爪讬诐 注转讬讚讬讬诐 注诇 诪专讜讜讬转 讛谞讜讝诇 M r 专讻讘讬 Rg 诇讬爪讜专 M 讗诪讜专驻讬 r 诪讜爪拽讬 Rg 讻谞专讗讛 爪专讬讻讬诐 诇谞爪诇 专讻讘讬诐 HH z . 讗驻讬诇讜 z . Z. Z. 讙讚讜诇讬诐 讗驻讬诇讜, 讜 r 讗讜 诇诪谞讜注 讗转 讛砖讬诪讜砖 砖诇 转谞讗讬 砖驻讛 转拽讜驻转讬讬诐 诇讙诪专讬. l, m l, m u, f 讞讟讗 u 讚 u 讚 讜 9 讛讬诐 F u, f Y 诐 讛讙讚专讛 讚讜诪讛 注讘讜专 讘 诪讜讝专 z . l, m 注专讻讬诐, 拽讚诪讬诐 砖诇 Y l, m u, f 讛转专讞讘讜转. 讘砖讘讬诇 讛 l, mval- 讘谞讬诐 诪讜爪拽讬诐 诪转讜讗专 讘讗讬讜专 3, 讗转 讛砖讜讜讗讛 注诐 谞转讜谞讬 讛谞讬住讜讬 ES 讙讚讜诇 注讘讜专 l 讛讬诐 0, 4, 6, 8, 12, 14, 16, 讜讻讜 '讜 讛讬诐 0, 4, 8, 讜讻讜 '.; 讜讛 讘 l, m 注专讻讬诐 讛诐 讛专讘讛 讗谞讞谞讜 讻讘专 讛讙讘谞讜 讘拽爪专讛 诇注讬诇, 讜讘诪讘讜讗, 注诇 讛讛砖讜讜讗讛 讛谞讜讞讛 讘讬谉 讟谉, 讜讛诐 砖讜谞讬诐 诪讗驻住 专拽 讘讙诇诇 讟注讜讬讜转 住讟讟讬住讟讬讜转 砖讬讬专 讛住讬诪讜诇爪讬讜转. 砖讞驻讬讜转 住讬诪讜诇爪讬讜转 Ar 讛诪讜爪拽讜转 讛谞转讜谞讬诐 讘讘讬讚讜讚 诪讟专讬拽住 讛讝诪讬谞讬诐. 诇诪专讘讛 讛爪注专, at- 讚讜诪讜转 诪讜驻讬注讜转 诪拽讚诪讬 讛讛转驻砖讟讜转 注讘讜专 讗谞讞谞讜 讬讜讚注讬诐 讞 讙. 讛讬专讜讬讜转 诪谞讜专诪诇讜转 砖诇 专讬讗诇, 讗驻讬诇讜 讝讬讜谞讬诐 诪拽讚诪讬 讛转驻砖讟讜转 讝讜讙讬讜转 讛专诪讜谞讬转 讘住讬住 讻讚讜专讬 讝讜讜讬转讬 住转讘专讜讬讜转 诪讜爪讙讜转 讚诪讜讬讜转 3 讜 6. a 讗谞住诪讘诇, 注专讻讜转 讛讚诪讬讛 R 40 R 44 R 80 R 84 R 88 -讗讟讜诐 FCC 4 = 4 = 4 转讗讬诐 Ar 谞讜讝诇讬, = T 84 K 0.070 0.040 0.116 0.040 0.068 8-讗讟讜诐 FCC 6 = 6 = 6 转讗讬诐 Ar 诪讜爪拽, = T 20 K 0.398 0.236 1.089 0.420 0.626 Ar 诪讜爪拽, = T 84 K 0.255 0.152 0.785 0.302 0.453 谞讜讝诇 Ar, = T 84 K 0.009 0.005 0.022 0.007 0.015 谞讜讝诇 Ar, = T 150 K 0.003 0.002 0.001 .0004 .0004 6-讗讟讜诐 FCC 8 = 8 = 8 转讗讬诐 Ar 谞讜讝诇讬, = T 84 K 0.003 0.003 0.009 0.007 0.001 1-讗讟讜诐 转讬讘讛 讻讚讜专讬转 谞讜拽砖讛 谞讜讝诇 Ar, = T 84 K 0.003 0.003 0.001 .0009 0.003 讛 R 诪讞讜砖讘讬诐 诇驻讬 EQ. 10. () l, m 90 VOL. 18, NO. 3 谉 谞转讜谞讬诐 谞讬住讬讜谞讬讬诐 讝诪讬谞讬诐 注讘讜专 讗讟讜诪讬 Na 讘讗祝 谞讜讝诇 讗讜 谞拽讜讚讜转 拽专讬讟讬讜转 注专讻讜转 Ar. 注诐 讝讗转, 讗谞讞谞讜 讬砖 砖诐 诇讘 讬讻讜诇 诇讛讬讜转 讚诪讬讜谉 诪拽专讬 讛讬讟讘 讘讬谉 a spec- 讛诪讚讜诪讛 砖诇谞讜 讜砖谞讬 讗讞专讬诐, 讻谞专讗讛 诪讗讜讚 砖讜谞讬诐, exper-注专讻讜转 imental, 讗砖专 讗谞讜 诪专讙讬砖讬诐 爪讜专讱 诪讞砖讘- ment 注诇 诪讛. 10a 讗讬讜专 诪爪讬讙 讛砖讜讜讗讛 讘讬谉 simu- ted Na r Ar z l. 住驻拽讟专讜诐 讘 T 讛讬诐 84 K 诪拽讜讜拽讜 z 拽讜诐, 讜讻谉. 住驻拽讟专讜诐 拽诇讬讟讛 讛谞讬住讬讜谉 诇诪砖讱 Li r Ar r Xe 50 r 50 诪讗专讞 讟专讬拽住 讘 T 讛讬诐 20 K 讜专 10. 讛砖讜讜讗讛 讘讬谉 lineshapes 拽诇讬讟转 住讬诪讜诇爪讬转 讛谞讬住讜讬 砖谞讘讞专讛. 诪拽讜讜拽讜 转注拽诐 讛讜讗()转讜爪讗讛 诪讛住讬诪讜诇爪讬讛 Na / Ar 讘 (L) T 84 K 讛诪讜爪讙讬诐 4a 讗讬讜专; 讛注拽讜诪讛 讛诪讜爪拽讛 讛讬讗 谞转讜谞讬诐 讟专讬拽住 专讻讘 frommixed Ar / Xe( 诪讗专讞 -50 / 50 ) 住讜讬 讘讬讚讜讚 注诇 Li 讗讟讜诐 = T 20 K 谞转讜谞讬诐 ( 讜专. 1E 砖诇 谞"爪. 6. 讛注拽讜诪讛) 讛诪拽讜讜拽讜转 讘 B 讛讬讗 讛转讜爪讗讛() 诪住讬诪讜诇爪讬转 Ar 拽讜讚讛 讛拽专讬讟讬转 砖诪讜爪讙转 讘讗讬讜专 8; 讛注拽讜诪讛 讛诪讜爪拽讛 诪爪讬讙讛 讗转 讛拽诇讬讟讛 砖诇 诪讟专讬拽住 Li / H 2 = T 3 K 谞转讜谞讬( 讗讬讜专. 5 砖诇 谞"爪. 10. 讻诇 讛住驻拽讟专讜诐 讛讜讝讝) 诇注砖讜转 centroids 砖诇 驻讬讙转 诇讛拽讜转 讞讜驻驻讜转, 讜讗转 讻讘专 诪谞讜专诪诇 诇讗讜转讜 讜爪诪讜转 诪砖讜诇讘讜转, 讗讝 B 讛讬讛 诪讚讜专讙 讘驻拽讟讜专() 讻驻诇讬 砖诇 1/2. 住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 谞转专谉 z 注拽讜诪讛 诪讜爪拽讛. 讛讚诪讬讜谉. 讘讜诇讟, 讜讻谞专讗讛 诪砖拽祝 讗转 讛讚诪讬讜谉 讘讬谉 诪讘谞讬 shortrange 讛谞讜讻讞讬诐 谞讜讝诇讬诐 讜讙诐 诪讜爪拽讬 phous amor-. 转讜爪讗讛 讝讜 讙诐 诪注诇讛 讗转 讛砖讗诇讛: 讛讗诐 转讛讬讛 讛讘讚诇讬诐 诪砖诪注讜转讬讬诐 讘讬谉 讛住驻拽讟专讜诐 砖讞讜砖讘 谞讜讝诇讬 M r 诪注专讻讜转 RG, 讜讗诇讛 诪讞讜砖讘讬诐 讻诪讜 住讜驻专驻讜讝讬爪讬讛 讛讜诪讜讙谞讬讜转 砖诇 诪住驻专 专讘 砖诇 专讻讘讬诐 诪讜爪拽讬诐 讗诪讜专驻讬 讘讟诪驻专讟讜专讛 谞诪讜讻讛? 讗讬讜专 10b 诪爪讬讙 讛砖讜讜讗讛 讘讬谉 讛住驻拽讟专讜诐 讛诪讚讜诪讛 讘讗讟讜诐 Na 讘谞讜讝诇 拽专讬讟讬 谞拽讜讚讜转 Ar 讘 T 讛讬诐 150 K, 讜 Li 讛谞讬住讬讜谉 r H 2 住驻拽讟专讜诐 诪讟专讬拽住 砖爪讜诇诐 T 讛讬诐 3 拽 砖讜讘, 讚诪讬讜谉 诪讚讛讬诐 讛住讬诪讜诇爪讬讜转 砖诇谞讜 诇讛讬讜转 拽专讜讘讜转z 诇诪讚讬 诇讛转谞住讜转 讗驻讬诇讜 讬讜转专 诪讛转讜爪讗讜转 砖诇 砖驻讜专住诐 讘注讘专 Li r H simula- 2 27. , 讗讘诇 讘诪拽专讛 讛讝讛 讛讚诪讬讜谉 讛诪讘谞讬 讛讘住讬住讬 讛诐 驻讞讜转 讘专讜专. 砖讜诐 讛讙讘诇讜转 讛诪讙诪讛 砖爪讜讬谞讛 注诇 讬讚讬 讟专谞住驻讜专诪爪讬讜转 住驻拽讟专诇讬 砖诪讜爪讙 讘讗讬讜专 7, 砖讘讜 讛驻讞转转 转讜爪讗讜转 爪驻讬驻讜转 perturber Ar 讘 爪讜专讛 line- 讬讜转专 住讬诪讟专讬转, 讻讞讜诇讛-诪讜砖驻诇转, 诪爪讬注 讛住讘专 住驻拽讜诇讟讬讘讬 讗驻砖专讬. 讗诐 谞谞讬讞 诇专讙注 讻讬 Li *] H interac- 2 砖讜诐 讛讙讘诇讜转 讛谉 砖诇 讻讜讞 讜讟讜讜讞 诇讛砖讜讜转 讗转 讗讬谞讟专讗拽爪讬讜转 Na *] Ar, 讬讻讜诇 讗谞诇讜讙讬讛 拽爪转 诇讛转讘爪注 讘讬谉 专讚讬讗诇讬 讛讛驻爪讜转 讛讝讜讜讬转讬 砖诇 perturbers 讘 "" 拽讜讜谞讟讬诐 诪讜爪拽讜转 "" 诪讟专讬爪讜转 H, 讜- 2 讘谞讜讝诇 Ar 讛拽专讬讟讬? 讗讜诇讬 讚诪讬讜谉 讛诪驻转讞 讛讜讗 驻砖讜讟 爪驻讬驻讜转 谞诪讜讻讛 砖诇 讗讬谞讟专讗拽爪讬讜转 perturber 诪专讜讘讜转 讘诪专讞拽讬诐 拽讟谞讬诐 M] Rg; 专讜诪讝 诪讘谞讬诐 "诪砖讜讞专专讬诐" 诪讗讜讚 "" 讗转专 诇讻讬讚讛 注讘讜专 讗讟讜诪讬 Li 讘 H 讛诪讜爪拽. 讛转讞诇谞讜 诇专讚讜祝 讘谞讜砖讗 讝讛 2 注讜讚 讘住讚专转 住讬诪讜诇爪讬讜转 砖讘讛谉 讗谞讜 诪谞住讬诐 诇讞拽讜转 "" 转讜驻注讜转 拽讜讜谞讟讬讜转 "" 讻讙讜谉 转谞讜注讛 zeropoint 讘讗诪爪注讜转 "" 驻讬拽讟讬讘讬转 "" 讛驻讜讟谞爪讬讗诇讬诐 tion interac- 拽诇讗住讬转. 拽讘讜爪讜转 讗讞专讜转 讻讘专 注砖讜 讛转拽讚诪讜转 诪砖诪注讜转讬转 诇讗讜专讱 拽讜讜讬诐 讚讜诪讬诐, 28] 30 讜讘讛讙讚专转 讛转谞讗讬诐 砖讘讛诐 讛讟讬驻讜诇 讛拽诇讗住讬 砖诇 讙专注讬谞讬 拽讜讗讜专讚讬谞讟讜转 诪砖转诪注 EQ. Z1. 讬砖讬诪讛 诪注专讻讜转 拽讜讜谞讟讬讜转 讻讙讜谉 诪讟专讬爪讜转 H 诪住讜诪诪讬诐. 31 2 诪住拽谞讜转 讜讻讬讜讜谞讬诐 诇注转讬讚 讛住讬诪讜诇爪讬讜转 砖诇 讗讟讜诪讬 Na 诇讻讜讚讬诐 讗转专讬 住讬诪讟专讬讜转 诪讗讜讚 住讟讟讬 转诪讬讻讛 诪讜爪拽讛 Ar 讘讟注谞讛 讻讬 讛转讻讜谞讜转 拽诇讬讟讜转 砖诇讬砖讬讬讛 谞爪驻讜 讘谞讬住讜讬 爪驻讜讬讜转 注讬讜讜转讬诐 讚讬谞诪讬讜转 砖诇 讗转专讬诐 砖诇诪诇讻讜讚. 讗谞讞谞讜 专讜讚驻讬诐 讞讬讚讜讚讬诐 讬住 讘驻专讜讜转 砖诇 诪讜讚诇 lineshape 砖诇谞讜 讗砖专 讘住讜驻讜 砖诇 讚讘专 注砖讜讬 诇讛谞讬讘 讛住讻诐 讛讻诪讜转讬 讘讬谉 住讬诪讜诇爪讬讛 讜诇讛转谞住讜转 爪讜专讱 OURNAL OF 讻讬诪讬讛 讞讬砖讜讘讬转 391 讞专讚讜 AND BOATZ 讛讜讻讬讞 讗转 讛谞拽讜讚讛 讛讝讜. 32, 33 讻诪讜 讻谉, 谞诪砖讬讱 讘诪讗诪爪讬谞讜 诇讬爪讜专 讘讟诪驻专讟讜专讛 讜讻讛 诪讜讚诇, stati- 拽讗诇讬 诪注专讻讜转 诪讜驻专注讜转 注诇 讬讚讬 诪专讜讜讛 讘讟诪驻专讟讜专讛 讜讛讛, 专讻讘讬诐 诪讜驻专注讬诐 讘讗讜驻谉 讚讬谞诪讬. 讗谞讜 爪讜驻讬诐 lineshape 砖诇讬砖讬讬讛 拽诇讬讟 注讘讜专 讗讟讜诪讬 Na 讘谞讜讝诇 Ar, 注诐 爪讜诇 讘讬谉 讛驻住讙讜转 讛讞讬爪讜谞讬讜转 讘讬讜转专 砖诇 讜 1100 住"诪 y 1 讜诪注讘专 讻讞讜诇 entroid 谞讜讝诇讬-诇-讙讝 砖诇 讜 600 住"诪 y 1. 讗谞讜 诪拽讜讜讬诐 砖诪讬讚注 讝讛 讬讛讬讛 砖讬诪讜砖 诇 谞讬住讬讜谞讜 ing 诪讞拽专 谞讬住讬讜谞讬 砖诇 诪注专讻讜转 讻讗诇讛. 讛驻谞讬讜转 . 谞 Schwentner, E. E. 拽讜讱, 讜讙 '讬讜专讟谞专, 讛讗诇拽讟专讜谞讬 Excita-砖讜诐 讛讙讘诇讜转 讘讙讝讬 转诪爪讬转 谞讚讬专讜转, 住驻专讬谞讙专, 讘专诇讬谉, 1985. . J. 讗 Boatz 讜诪 E. 驻讞专讚讜, J. Chem. Phys., 101, 3472 z 1994.. . L. 讙 Balling 讜讙 ' J. 专讬讬讟, J. Chem. 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