Ab initio study of the electronic spectrum of HOBr

被引：45

作者：

Francisco, JS

Hand, MR

Williams, IH

机构：

[1] PURDUE UNIV, DEPT EARTH & ATMOSPHER SCI, W LAFAYETTE, IN 47907 USA

[2] UNIV BATH, SCH CHEM, BATH BA2 7AY, AVON, ENGLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 22期

关键词：

D O I：

10.1021/jp9529782

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 structure and vibrational spectra of HOBr calculated using ab initio post-Hartree-Fock methods are in reasonable agreement with experiment. Vertical excitation energies and oscillator strengths have been computed for transitions to low-lying excited states of HOBr. The peaks at 350 and 280 nm in the gas-phase absorption spectrum reported by Orlando and Burkholder (J. Phys. Chem. 1995, 99, 1143-1150) may be attributed to the (A) over tilde (1)A'' and (B) over tilde (1)A' states, respectively. The calculations predict another adsorption with a maximum at about 477 nm due to the (a) over tilde (3)A'' state.

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页码：9250 / 9253

页数：4

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