ABINITIO MOLECULAR CALCULATIONS WITH PSEUDOPOTENTIALS - CALCULATIONS OF DOUBLE-ZETA QUALITY ON BEH2, BH3, CH4, AND C2H6

被引：8

作者：

GASPAR, R ^{[1
]}

机构：

[1] DEBRECEN UNIV MED,DEPT BIOPHYS,H-4012 DEBRECEN,HUNGARY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 15卷 / 06期

关键词：

D O I：

10.1002/qua.560150602

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：

A new form of pseudopotential for applicaiton in ab initio molecular calculations is described. A method for determining pseudopotential parameters is suggested and pseudopotential parameters of double‐zeta quality are presented for the first row atoms of the periodic table. The pseudopotential is especially well suited for incorporation into the floating‐spherical‐Gaussian‐orbital (FSGO) method, though it is not restricted to any particular method. Applications of the resulting pseudo‐FSGO method to BeH2, BH3, CH4, and C2H6 are presented. Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：559 / 566

页数：8

共 29 条

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