CONFIGURATION-INTERACTION AND HYLLERAAS CONFIGURATION-INTERACTION METHODS IN VALENCE BOND THEORY - DIATOMIC 2-ELECTRON SYSTEMS

被引：14

作者：

CENCEK, W

KOMASA, J

RYCHLEWSKI, J

机构：

[1] Department of Chemistry, A. Mickiewicz University, 60-780 Poznan

[2] Department of Chemistry, University of Wyoming, Laramie

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 04期

关键词：

D O I：

10.1063/1.460962

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 method to construct configuration interaction (CI) and Hylleraas configuration interaction (Hylleraas-CI) wave functions of the valence bond type from Cartesian Gaussians for diatomic two-electron systems is presented. It is shown that this approach has many advantages in comparison with the usual molecular-orbital (MO) procedure and enables efficient optimization of nonlinear parameters. Sample results for the ground state of H-2 are reported. In the case of CI they are better than all CI results obtained previously with Gaussian functions. The presented Hylleraas-CI function gives an error of about 2.8 cm-1 compared with the exact value.

引用

页码：2572 / 2576

页数：5

共 17 条

[1]

CLEMENTI E, 1983, COMP PHYS COMMUN, V29, P301

[2] GAUSSIAN FUNCTIONS IN HYLLERAAS-CONFIGURATION INTERACTION CALCULATIONS .5. AN ACCURATE ABINITIO H-3+ POTENTIAL-ENERGY SURFACE [J].