On the electronic excited states of sulfur dioxide

被引：3

作者：

Hinchliffe, A

Machado, HJS

Mkadmh, A

Abu-Awwad, FM

机构：

[1] Univ Manchester, Sch Chem, Manchester M60 1QD, Lancs, England

[2] Univ Zulia, Fac Ciencias Expt, Dept Quim, Maracaibo 4011, Venezuela

[3] Islam Univ Gaza, Dept Chem, Gaza City, Palestine, Israel

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 717卷 / 1-3期

关键词：

ab initio; sulfur dioxide; excited state; electric dipole; dipole polarizability; dipole hyperpolarizability;

D O I：

10.1016/j.theochem.2004.12.005

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：

We report Ab Initio calculations for the ground and lowest electronic excited states of sulfur dioxide. Molecular geometries, together with the electric dipole moment, dipole polarizability and first hyperpolarizability are given for each state. Ground state properties were calculated using the HF and B3LYP models, whilst excited states were modelled using CIS and CIS(D). Our results reveal substantial differences between these properties. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：231 / 234

页数：4

共 14 条

[1]

Brillouin L., 1934, ACTUAL SCI IND, V71, P59

[2] DIPOLE MOMENT OF SULPHUR DIOXIDE [J].