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Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states
Author(s) -
Dolgov Eugeniy K.,
Bataev Vadim A.,
Pupyshev Vladimir I.,
Godunov Igor A.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10745
Subject(s) - excited state , anharmonicity , ab initio , singlet state , singlet fission , adiabatic process , potential energy , potential energy surface , electronic structure , ab initio quantum chemistry methods , molecule , chemistry , atomic physics , physics , molecular physics , quantum mechanics , computational chemistry
Electronic structure of the low‐lying excited states of the CH 3 NO molecule is considered. The detailed analysis of the first excited triplet and singlet states of this molecule is performed by different ab initio methods to estimate equilibrium geometry, barriers to internal rotation, harmonic frequencies, and adiabatic transition energies. Anharmonic vibrational approximations are also considered. The multidimensional VibSCF scheme and the 1‐D variational method for the section of the potential energy surface along the torsion coordinate are used. Theoretical results are found to be in good agreement with experimental data. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004