ELECTRONIC STATES OF PD3+

被引：7

作者：

DAI, DG

DAS, KK

BALASUBRAMANIAN, K

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(91)80039-Z

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 self-consistent field (CASSCF) followed by multi-reference single + doubles CI (MRSDCI) which included up to 2.3 million configurations are made on eight electronic states of Pd3+. All eight states of Pd3+ were found to exhibit only slight Jahn-Teller distortion from ideal equilateral triangular structures. The ground state of Pd3+ was found to be 4B2 with near-equilateral triangle geometry. Seven excited states within 5 kcal/mol of the ground state were also found.

引用

页码：589 / 595

页数：7

共 43 条

[1] PROPERTIES OF SMALL METAL PARTICLES [J].