Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591686 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alan Hinchliffe, Humberto J. Soscún Machado, Ahmed Mkadmh, Fakhr M. Abu-Awwad,