Configuration interaction study on the ground and excited electronic states of the SrH molecule

2016 ◽  
Vol 170 ◽  
pp. 169-181 ◽  
Author(s):  
Xiaoting Liu ◽  
Guiying Liang ◽  
Xiaomei Zhang ◽  
Haifeng Xu ◽  
Bing Yan
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Interaction Study ◽  
Excited Electronic States

Configuration Interaction Study of the Low-Lying Electronic States of Silicon Monoxide

2003 ◽  
Vol 107 (1) ◽  
pp. 148-158 ◽  
Author(s):  
Surya Chattopadhyaya ◽  
Anjan Chattopadhyay ◽  
Kalyan Kumar Das
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Silicon Monoxide ◽  
Interaction Study

Multireference Singles and Doubles Configuration Interaction Study of the Electronic States of GaSb

2000 ◽  
Vol 104 (43) ◽  
pp. 9777-9784 ◽  
Author(s):  
Antara Dutta ◽  
Anjan Chattopadhyay ◽  
Kalyan Kumar Das
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Interaction Study

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.

Ab initio Based Configuration Interaction Study of the Electronic States of InP†

2000 ◽  
Vol 104 (12) ◽  
pp. 2764-2771 ◽  
Author(s):  
Biswabrata Manna ◽  
Antara Dutta ◽  
Kalyan Kumar Das
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic States ◽  
Interaction Study
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