Ab initio Cl calculation of dynamic polarizabilities and hyperpolarizabilities of CF+ in its ground electronic state Chi(1)Sigma(+)

被引：5

作者：

Merawa, M

机构：

[1] Laboratoire de Chimie Structurale, Unite Mixte de Recherche 5624, Université de Pau

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1996年 / 93卷 / 09期

关键词：

ab initio Cl; dynamic polarizabilities and hyperpolarizabilities; CF+;

D O I：

10.1051/jcp/1996931492

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The electric dipole moment of CF+ has been calculated using a large basis set of 118 contracted Gaussian-Type orbitals. We firstly compare our SCF(Self Consistent Field) results obtained by the CPHF (Coupled Perturbed Hartree-Fock) method [1] with previous valves [2]. Secondly we report more accurate values obtained by the TDGI (Time Dependent Gauge Invariant) method. New dynamic polarizability and hyperpolarizability are presented at the SCF and correlated level.

引用

页码：1492 / 1508

页数：17

共 36 条

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JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1997, 94 (09) : 1553 - 1567
[2] Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2a+)
J Chim Phys Phys Chim Biol, 9 (1553):
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JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (04): : 1382 - 1386
[5] Ab initio variational calculation of dynamic polarizabilities and hyperpolarizabilities - I. Polarizability and quadratic hyperpolarizability of water, carbon monoxide and hydrogen fluoride
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CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 269 - +
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