CALCULATING ATOMIC AND MOLECULAR-PROPERTIES USING VARIATIONAL MONTE-CARLO METHODS

被引：0

作者：

ALEXANDER, SA

COLDWELL, RL

AISSING, G

THAKKAR, AJ

机构：

[1] UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 6E2,NB,CANADA

[2] INST ASTROPHYS & PLANETARY EXPLORAT,ALACHUA,FL 32615

[3] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年

关键词：

D O I：

暂无

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：

We compute a number of properties for the 1 1S, 2(1)S, and 2(3)S states of helium as well as the ground states of H-2 and H-3+ using Variational Monte Carlo. These are in good agreement with previous calculations (where available). Electric-response constants for the ground states of helium, H-2 and H-3+ are computed as derivatives of the total energy. The method used to calculate these quantities is discussed in detail.

引用

页码：213 / 227

页数：15

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