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：
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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.
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页码：213 / 227
页数：15
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