ELECTRONIC STATES OF ZR4

被引：11

作者：

DAI, D ^{[1
]}

BALASUBRAMANIAN, K ^{[1
]}

机构：

[1] ARIZONA STATE UNIV, DEPT CHEM & BIOCHEM, TEMPE, AZ 85287 USA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85849-6

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：

Geometries and energy separations of several electronic states of Zr4 are computed using the complete-active space self-consistent field technique followed by multi-references singles+doubles configuration interaction which included up to 3.3 million configurations. We find two nearly degenerate states, namely, 1A(g) and 3B1u of rhombus equilibrium geometries. Our computed Zr-Zr side bond lengths are 2.79 and 2.81 A while the bond angles are 62-degrees and 63-degrees, respectively, for these two states.

引用

页码：565 / 572

页数：8

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