Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations

被引：6
|
作者：
Corrington, Josce H. [1 ]
机构：
[1] Xavier Univ, Dept Chem, New Orleans, LA 70125 USA
来源：
CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 07期
关键词：
D O I：
10.1016/0009-2614(70)80051-3
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：
In semi-empirical molecular orbital calculations it is frequently desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitals. Criteria for representing the spectroscopically observed virtual orbitals by single Slater-type orbitals (STO) are discussed. Representations for atoms through polonium (excluding the lanthanide series) are proposed.
引用
收藏
页码：416 / 423
页数：8
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