Theoretical study of noble-gas containing metal halides

被引:26
|
作者
Mou, Chun-Hao [1 ]
Witek, Henryk A. [1 ,2 ]
机构
[1] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[2] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
来源
JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 24期
关键词
argon compounds; copper compounds; coupled cluster calculations; density functional theory; dissociation energies; gold compounds; krypton compounds; molecular configurations; perturbation theory; silver compounds; vibrational states; xenon compounds;
D O I
10.1063/1.3043823
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Equilibrium structures, energetic stability, and vibrational frequencies of noble-gas containing metal halides, MNgX and NgMX (Ng=Ar,Kr,Xe; M=Cu,Ag,Au; X=F,Cl,Br) have been studied computationally using coupled cluster, density functional, and perturbation techniques. The NgMX species have been found to be stable with the Ng-M bond dissociation energy of 2-22 kcal/mol. Our calculations indicate that the argon-containing MNgX compounds are unstable or very weakly bound. For most of the krypton- and xenon-containing species, well-defined (MNg)X-delta+(delta-) equilibrium structures have been located. Large MNgX -> Ng+MX reorganization barriers for some of the MNgX molecules (e.g., AuXeF and AuXeCl) indicate their considerable kinetic stability. The presented results suggest that direct observation of the most stable of the MNgX molecules might be possible in experiment.
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页数:12
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