THEORETICAL-STUDY OF CR+ AND CO+ BOUND TO H-2 AND N2

被引：70
|
作者：
BAUSCHLICHER, CW
PARTRIDGE, H
LANGHOFF, SR
机构：
[1] NASA Ames Research Center, Moffett Field
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 06期
关键词：
D O I：
10.1021/j100185a017
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：
Binding energies of Co(H2)n+ (n = 1-3) and CrN2+ computed using the modified coupled-pair functional approach agree well with measured values. The calculations show that both H-2 and N2 bond much more strongly to Co+ than to Cr+. Theoretical studies also show that despite the similar polarizabilities of N2 and Ar, the CrN2+ binding energy is twice as large as that of CrAr+ due to the charge-quadrupole contribution. Finally, the bonding of H-2 and N2 with Na+ and Mg+ is contrasted with that for Cr+ and Co+.
引用
收藏
页码：2475 / 2479
页数：5
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