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Advances in Physical ChemistryVolume 2012 2012, Article ID 236750, 12 pages

Research Article

Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing 100044, China

Received 31 August 2011; Revised 31 October 2011; Accepted 9 November 2011

Academic Editor: António Varandas

Copyright © 2012 Haitao Ma 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

New ab initio potential energy surfaces PESs for the two lowest-lying singlet ′ and ′′ electronic states of CH2, coupled by the Renner-Teller RT effect and meant for the spectroscopic study, are presented. The surfaces are constructed using a dual-level strategy. The internally contracted multireferenceconfiguration interaction calculations with the Davidson correction, using the aug-cc-pVQZ basis set, areemployed to obtain 3042 points at the lower level. The core and core-valence correlation effects are takeninto account in the ab initio calculations with a modified optimized aug-cc-pCVQZ basis set for the higher-level points. The analytical representations of these PESs, with the inclusion of the nonadiabatic RT terms,are obtained by the nonlinear least-squares fit of the calculated points to three-body expansion. Quantumdynamical calculations are performed on these PESs, and the computed vibronic energy levels for the twosinglet electronic states are in excellent agreement with experiment.





Autor: Haitao Ma, Chunfang Zhang, Zhijun Zhang, Xiaojun Liu, and Wensheng Bian

Fuente: https://www.hindawi.com/



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