POTENTIAL-ENERGY SURFACES FOR THE INSERTION OF OS+ INTO H-2

被引：8
|
作者：
DAI, D
BALASUBRAMANIAN, K
机构：
[1] Department of Chemistry, Arizona State University, Tempe
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 185卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(91)80158-T
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：
Complete active space multiconfiguration self-consistent field followed by multi-reference singles + doubles configuration interaction calculations are made on twelve electronic states of OsH2+. We find that the 6D state of Os+ does not insert into H-2 while the excited quartet and doublet states of Os+ insert into H-2 spontaneously to form bent quartet and doublet states of OsH2+. We find two nearly degenerated quartet states (B-4(2), 4A2) as candidates for the ground state of OsH2+. Spin-orbit effects are found to be significant for OsH2+.
引用
收藏
页码：165 / 171
页数：7
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