Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H++O2 system

2010 ◽  
Vol 133 (16) ◽  
pp. 164304 ◽  
Author(s):  
F. George D. Xavier ◽  
Sanjay Kumar
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic 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.

Accurate ab initio potential energy surfaces for the 3A′′ and 3A′ electronic states of the O(3P)+HBr system

2012 ◽  
Vol 136 (17) ◽  
pp. 174316 ◽  
Author(s):  
Antonio G. S. de Oliveira-Filho ◽  
Fernando R. Ornellas ◽  
Kirk A. Peterson
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Energy Surfaces
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