DIAGRAMMATIC PERTURBATION-THEORY - CONTRIBUTION OF TRIPLY EXCITED-STATES TO CORRELATION ENERGIES

被引：19

作者：

WILSON, S

机构：

[1] Science Research Council, Daresbury Laboratory, Daresbury

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1979年 / 12卷 / 22期

关键词：

D O I：

10.1088/0022-3700/12/22/001

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The energy terms involving triply excited states that arise in fourth-order in the diagrammatic many-body perturbation series for the electron correlation energy of the ground state of the water molecule are presented. This component of the correlation energy is calculated for various bond angles. A vector-processing computer is used to render the computations tractable. Approximately 84% of the empirical correlation energy is recovered.

引用

页码：L657 / L660

页数：4

共 21 条

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[9] DIAGRAMMATIC MANY-BODY PERTURBATION EXPANSION FOR ATOMS AND MOLECULES .2. 2ND-ORDER AND 3RD-ORDER LADDER ENERGIES
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[J]. COMPUTER PHYSICS COMMUNICATIONS, 1978, 14 (1-2) : 81 - 89
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SILVER, DM
WILSON, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12) : 5552 - 5557

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