DIATOMIC STATE MIXING AND TREATMENT OF OVERLAP IN THE DIATOMICS-IN-MOLECULES THEORY

被引：4

作者：

NEMUKHIN, AV

STEPANOV, NF

机构：

[1] Department of Chemistry, Moscow State University, Moscow

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 63卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87044-X

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：

The crucial problems of the diatomics-in-molecules method, i.e. diatomic state mixing and treatment of overlap, are analyzed using the quartet states of H3 as an example. A new version of mixing is proposed and results of illustrative calculations are discussed. © 1979.

引用

页码：396 / 400

页数：5

共 9 条

[1] OPTIMIZED DIATOMICS-IN-MOLECULES POTENTIAL ENERGIES FOR H-3 AND H-4
EAKER, CW
PARR, CA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (12) : 5155 - 5160
[2] A METHOD OF DIATOMICS IN MOLECULES .2. H3 AND H3+1
ELLISON, FO
PATEL, JC
HUFF, NT
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (22) : 3544 - &
[3] A METHOD OF DIATOMICS IN MOLECULES .1. GENERAL THEORY AND APPLICATION TO H2O
ELLISON, FO
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1963, 85 (22) : 3540 - &
[4] NATURAL SPIN ORBITAL ANALYSIS OF DIATOMIC MOLECULAR WAVE-FUNCTIONS IN TERMS OF GENERALIZED DIATOMIC ORBITALS .2. ENERGY AND OCCUPATION NUMBER CURVES FOR EXCITED-STATES OF H-2
KEHL, S
HELFRICH, K
HARTMANN, H
[J]. THEORETICA CHIMICA ACTA, 1977, 44 (04): : 351 - 373
[5] Potential-Energy Curves for the X (1)Sigma(+)(g), b(3)Sigma(+)(u), and C (1)Pi(u) States of the Hydrogen Molecule
Kolos, W.
Wolniewicz, L.
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (07) : 2429 - 2441
[6] SLATER JC, 1965, ELECTRONIC STRUCTURE
[7] EXTENDED DIATOMICS IN MOLECULES CALCULATIONS
STEINER, E
CERTAIN, PR
KUNTZ, PJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (01) : 47 - 55
[8] DIATOMICS-IN-MOLECULES POTENTIAL-ENERGY SURFACES .3. NON-HERMITIAN FORMULATION
TULLY, JC
TRUESDALE, CM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (03) : 1002 - 1007
[9] TULLY JC, 1977, SEMIEMPIRICAL METH A, P173

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