Ab initio potential energy surface and vibrational frequencies of A (1A") HCF

被引：40

作者：

Schmidt, TW ^{[1
]}

Bacskay, GB ^{[1
]}

Kable, SH ^{[1
]}

机构：

[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00657-5

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：

An extensive ab initio MRCI study of the (A) over tilde((1)A ") surface of HCF is reported that includes characterization of the equilibrium geometry and the barriers to dissociation and linearity. An analytic potential energy surface in the equilibrium region was fitted to the computed energies that allowed the variational calculation of the vibrational fundamentals, overtones and combination bands to similar to 6800 cm(-1). The computed bend progression is in good agreement with the experimentally observed progression. The spectroscopic constants of HCF in the ground (X) over tilde((1)A') and lowest excited (a) over bar((3)A ") states were also computed using MRCI and coupled cluster techniques. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：80 / 86

页数：7

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