Potential Energy Curves and Lifetimes of Low-Lying Excited Electronic States of CSe Studied by Configuration Interaction Method

2014 ◽  
Vol 118 (14) ◽  
pp. 2629-2637 ◽  
Author(s):  
Rui Li ◽  
Erping Sun ◽  
Mingxing Jin ◽  
Haifeng Xu ◽  
Bing Yan
Keyword(s):  
Potential Energy ◽  
Configuration Interaction ◽  
Electronic States ◽  
Potential Energy Curves ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method

Excited electronic states of 1, 3-butadiene

1955 ◽  
Vol 230 (1182) ◽  
pp. 322-330 ◽  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Self Consistent ◽  
Electronic Wave Function ◽  
Orthogonal Set

Approximate self-consistent orbitals for excited electronic states of cis - and trans -1, 3- butadiene are obtained by a modification of Roothaan’s procedure, in the non-empirical π-electron approximation. The integrals used were evaluated by Parr & Mulliken for calculation of the ground-state electronic wave function. The effects of configuration interaction are calculated by an approximate method and compared with an exact calculation. Molecular orbitals have been obtained both with and without the auxiliary condition that spatial factors of both α and β spin-orbitals should be members of a single orthogonal set. Semiempirical values for the basic integrals, due to Pariser & Parr, have also been used to calculate the energies of excited states by the approximate configuration interaction method. Energy levels derived from the Pariser-Parr integrals are in close agreement with observed levels, which differ considerably from those calculated from the Parr-Mulliken non-empirical integrals.

scholarly journals Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

2002 ◽  
Vol 117 (8) ◽  
pp. 3639-3646 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Heinz-Peter Liebermann ◽  
Robert J. Buenker
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Dipole Transition ◽  
Potential Energy Curves ◽  
Excited Electronic States ◽  
Transition Moments

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

2018 ◽  
Vol 20 (2) ◽  
pp. 1039-1050 ◽  
Author(s):  
Wentao Li ◽  
Jiuchuang Yuan ◽  
Meiling Yuan ◽  
Yong Zhang ◽  
Minghai Yao ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Basis Sets ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Network Method

A new global potential energy surface of the O+ + H2 system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

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