Electronic states for the In3P2 and In2P3 clusters

被引：47

作者：

Feng, PY

Balasubramanian, K ^{[1
]}

机构：

[1] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA

[2] Acad Sinica, Shanghai Inst Met, Shanghai 200050, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 283卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(97)01362-6

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：

Complete active-space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations that included up to 2.5 million configurations were carried out on the electronic states of In3P2 and In2P3 clusters. Nearly-degenerate (2)A(1) and B-2(1)(C-2v) electronic states are found with distorted trigonal bipyramid and edge-capped tetrahedral geometries together with E-2' (D-3h) for In3P2, while a distorted structure with B-2(1) symmetry and for In2P3 was found to be the lowest although the distortion from the ideal (D-3h) structure was only 0.25 eV. (C) 1998 Elsevier Science B.V.

引用

页码：167 / 173

页数：7

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