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Advances in Physical Chemistry
Volume 2012 (2012), Article ID 572148, 20 pages
http://dx.doi.org/10.1155/2012/572148
Research Article

Ab Initio Potential Energy Surfaces for Both the Ground () and Excited () Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
2Institute of High Performance Computing and Applications, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

Received 27 May 2011; Accepted 14 July 2011

Academic Editor: Xinchuan Huang

Copyright © 2012 Anyang Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Ab Initio potential energy surfaces for the ground () and excited () electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.