Calculated properties of cationic phosphorus clusters P2n+1+ with n = 3, 4, 5, and 6

被引：24

作者：

Feng, JN

Cui, M

Huang, XR

Otto, P

Gu, FL

机构：

[1] Univ Erlangen Nurnberg, Inst Theoret Chem, D-91058 Erlangen, Germany

[2] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 425卷 / 03期

基金：

中国国家自然科学基金;

关键词：

phosphorus clusters; ab initio; chemical activities;

D O I：

10.1016/S0166-1280(97)00156-5

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：

An attempt has been made to predict the most stable structures of the clusters P-2n+1(+) with n = 3, 4, 5, and 6 by using the ab initio molecular orbital method at the 6-31G* basis set level. The chemical activities of the clusters P-2n+1(+) have been discussed by means of Mulliken atomic charges. As an extension, the clusters P2nS with n = 3, 4, 5, and 6 have been investigated as well. (C) 1998 Elsevier Science B.V.

引用

页码：201 / 206

页数：6

共 14 条

[1] DENSITY-FUNCTIONAL STUDY OF PHOSPHORUS AND ARSENIC CLUSTERS USING LOCAL AND NONLOCAL ENERGY FUNCTIONALS [J].