QUANTUM-CHEMISTRY BY RANDOM-WALK - HIGHER ACCURACY FOR H-3(+)

被引：52

作者：

ANDERSON, JB

机构：

[1] Department of Chemistry, Pennsylvania State University, University Park

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 05期

关键词：

D O I：

10.1063/1.461924

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：

An improved quantum Monte Carlo calculation for the ground state of the molecular ion H-3+ gives higher accuracies than previously attained. The nonrelativistic electronic energy for the equilateral triangle configuration of side length 1.6500 bohrs is found to be -1.343 835 +/- 0.000 001 hartrees.

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页码：3702 / 3706

页数：5

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