NO LINEAR-DEPENDENCE OR MANY-CENTER INTEGRAL PROBLEMS IN MOMENTUM SPACE QUANTUM-CHEMISTRY

被引：48

作者：

MONKHORST, HJ ^{[1
]}

JERIORSKI, B ^{[1
]}

机构：

[1] UNIV UTAH,DEPT PHYS,SALT LAKE CITY,UT 84112

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 12期

关键词：

D O I：

10.1063/1.438337

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：

It is shown that the position space LCAO-type wave functions for a many-center one electron system can be easily obtained via a suitable momentum space approach. These wave functions and corresponding variational approximations to the eigenvalues are calculated via diagonalizations of simple overlap matrices. In the proposed approach the problems of many-center integrals and instabilities due to overcompleteness of basis sets do not appear at all. © 1979 American Institute of Physics.

引用

页码：5268 / 5269

页数：2

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