Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

International Journal of Quantum Chemistry

Volumn 96, Issue 6, 2004, Pages 589-597

  Dolgov, Eugeniy K ^a   Bataev, Vadim A ^a   Pupyshev, Vladimir I ^a   Godunov, Igor A ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

CASSCF; Excited states; MR AQCC; Nitrosomethane; Torsion potential

Indexed keywords

EXCITONS; HYDROCARBONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; TORSIONAL STRESS;

ADIABATIC TRANSITIONS; HARMONIC FREQUENCIES; INTERNAL ROTATION; NITROSOMETHANE; TORSION COORDINATE;

ELECTRONIC STRUCTURE;

EID: 1342326415     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10745     Document Type: Article

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