New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 11 A ′ and 1 1 A ′ ′ States of CH 2

Content Provider	Semantic Scholar
Author	Hai-Taoma Zhang, Chunfang Zhang, Zhipeng Liu, Xiao-Jun Bian, And Wensheng
Copyright Year	2014
Abstract	New ab initio potential energy surfaces (PESs) for the two lowest-lying singlet 11A′ and 11A′′ 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 multireference configuration interaction calculations with the Davidson correction, using the aug-cc-pVQZ basis set, are employed to obtain 3042 points at the lower level. The core and core-valence correlation effects are taken into 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 leastsquares fit of the calculated points to three-body expansion. Quantum dynamical calculations are performed on these PESs, and the computed vibronic energy levels for the two singlet electronic states are in excellent agreement with experiment.
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Alternate Webpage(s)	http://downloads.hindawi.com/archive/2012/236750.pdf
Language	English
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Content Type	Text
Resource Type	Article