MOLECULAR GEOMETRIES BY THE EXTENDED-HUCKEL MOLECULAR-ORBITAL METHOD - A COMMENT

被引：5

作者：

CALZAFERRI, G

MARCOLLI, C

机构：

[1] Institute for Inorganic and Physical Chemistry, University of Berne

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 12期

关键词：

D O I：

10.1021/j100012a004

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：

To obtain reliable potential energy curves for neutral molecules with the EHMO-ASED (extended-Huckel molecular orbitals-atom superposition and electron delocalization) method, it may be necessary to apply a self-consistent charge iteration procedure. We discuss the dissociation path HSiCl3 --> HSiCl2+ + Cl- as an example to illustrate this.

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页码：3895 / 3897

页数：3

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