Heats of formation for GeHn (n=1-4) and Ge2Hn (n=1-6)

被引：38
|
作者：
Ricca, A [1 ]
Bauschlicher, CW [1 ]
机构：
[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 50期
关键词：
D O I：
10.1021/jp992408s
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：
Heats of formation, accurate to 2 kcal/mol or better, have been computed for GeHn (n = 1-4) and Ge2Hn (n = 1-6). The effects of basis set saturation, Ge 3d correlation, spin-orbit, and scalar relativity have been accounted for. The results show that the experimental heats of formation of GeH4 and Ge2H6 are likely in error by up to 4 and 9 kcal/mol, respectively. However, for individual bond energies, the computed results agree with some experimental determinations.
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页码：11121 / 11125
页数：5
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