Quantum-Chemical Calculations of the Excited Electronic States of the Prodan Molecule and Its Complexes in Water

2005 ◽  
Vol 72 (3) ◽  
pp. 349-354 ◽  
Author(s):  
V. Ya. Artyukhov ◽  
O. M. Zharkova ◽  
Yu. P. Morozova
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Electronic States ◽  
Excited Electronic States

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).

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.

Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations

2008 ◽  
Vol 352 (1-3) ◽  
pp. 167-174 ◽  
Author(s):  
Son Chi Nguyen ◽  
Bjarke Knud Vilster Hansen ◽  
Søren Vrønning Hoffmann ◽  
Jens Spanget-Larsen
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Electronic States ◽  
Linear Dichroism ◽  
Conjugate Base
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