Global ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A′′) electronic states of HNO and vibrational states of the Renner-Teller Ã1A′′–X̃1A′system

2011 ◽  
Vol 135 (10) ◽  
pp. 104304 ◽  
Author(s):  
Anyang Li ◽  
Huixian Han ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Vibrational States ◽  
Energy Surfaces

Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule

2000 ◽  
Vol 98 (23) ◽  
pp. 1925-1938 ◽  
Author(s):  
M. BOGGIO-PASQUA ◽  
A. I. VORONIN ◽  
PH. HALVICK ◽  
J.-C. RAYEZ ◽  
A. J. C. VARANDAS
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Energy Surfaces

scholarly journals New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 11A′ and 11A′′ States of CH2

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Haitao Ma ◽  
Chunfang Zhang ◽  
Zhijun Zhang ◽  
Xiaojun Liu ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Electronic States ◽  
Nonlinear Least Squares ◽  
Basis Set ◽  
Least Squares Fit ◽  
Three Body ◽  
Energy Surfaces

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 least-squares 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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