Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

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 Size-consistent self-consistent configuration interaction from a complete active space: Excited states

1998 ◽  
Vol 109 (19) ◽  
pp. 8275-8282 ◽  
Author(s):  
N. Ben Amor ◽  
D. Maynau ◽  
J. Sánchez-Marı́n ◽  
I. Nebot-Gil ◽  
S. Evangelisti
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space ◽  
Self Consistent

Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states

2019 ◽  
Vol 21 (48) ◽  
pp. 26324-26332 ◽  
Author(s):  
Emily E. Claveau ◽  
Evangelos Miliordos
Keyword(s):  
Quantum Chemical Calculations ◽  
High Spin ◽  
Quantum Chemical ◽  
Electronic States ◽  
Radical Mechanism ◽  
Excited Electronic States ◽  
High Level

Our high-level calculations show that high-spin NbO electronic states facilitate the methane to methanol transformation via a very efficient radical mechanism, as opposed to the [2+2] mechanism observed for the rest of the low-lying states.

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