ENERGY SEPARATIONS FOR THE ELECTRONIC STATES OF PH2-, PH2 AND PH2+

被引：20

作者：

BALASUBRAMANIAN, K

机构：

[1] Department of Chemistry, Arizona State University, Tempe

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89211-Y

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：

All-electron complete-active space multi-configuration self-consistent field (CASSCF) followed by second-order configuration interaction (SOCI) calculations in conjunction with large P(13s10p3d2f1g/7s6p3d2f1g) and H (10s5p1d/8s5p1d) basis sets are made on the electronic states of PH2-, PH2 and PH2+. We compute the adiabatic electron affinities Of PH2 and PH. The B-3(1)-X 1A1, B-1(1)-X 1A1 energy separations of PH2+ and the 2A1 X B-2(1) energy separation of PH2 are computed.

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页码：601 / 607

页数：7

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