Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

1984 ◽  
Vol 81 (4) ◽  
pp. 1882-1893 ◽  
Author(s):  
Michael J. Frisch ◽  
J. Stephen Binkley ◽  
Henry F. Schaefer
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Basis Set ◽  
Reaction Energies ◽  
Energy Surfaces

Ab initio calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+

1986 ◽  
Vol 85 (9) ◽  
pp. 5107-5116 ◽  
Author(s):  
P. Botschwina ◽  
A. Zilch ◽  
H.‐J. Werner ◽  
P. Rosmus ◽  
E.‐A. Reinsch
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Spectroscopic Properties ◽  
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.

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

1998 ◽  
Vol 109 (17) ◽  
pp. 7137-7146
Author(s):  
Wei-Hai Fang ◽  
Sigrid Peyerimhoff ◽  
Christian Beck ◽  
Heiner Flöthmann ◽  
Reinhard Schinke ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Wave Functions ◽  
Vibrational Energies ◽  
Energy Surfaces

scholarly journals Photodesorption of water from rutile(110): ab initio calculation of five-dimensional potential energy surfaces of ground and excited electronic states and wave packet studies

2015 ◽  
Vol 17 (1) ◽  
pp. 268-275 ◽  
Author(s):  
Jan Mitschker ◽  
Thorsten Klüner
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Quantum Dynamical ◽  
Energy Surfaces

Based on five-dimensional potential energy surfaces for ground and excited states, quantum dynamical studies on the water–rutile system are performed.

Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O(1D)+HBr system*

2001 ◽  
Vol 86 (1) ◽  
pp. 79-89 ◽  
Author(s):  
María Luz Hernández ◽  
José María Alvariño ◽  
Antonio Laganà ◽  
Marzio Rosi ◽  
Antonio Sgamellotti
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Classical Dynamics ◽  
Energy Surfaces

scholarly journals Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′) and Excited (A∼1A′′) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

2012 ◽  
Vol 2012 ◽  
pp. 1-20 ◽  
Author(s):  
Anyang Li ◽  
Sen Lin ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Basis Set ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Energy Surfaces

Ab initio potential energy surfaces for the ground (X̃1A′) and excited (A˜A′′1) 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.

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