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Structure and vibrations of the CF 3 NO molecule in the ground and lowest excited electronic states: A test of ab initio methods
Author(s) -
Dolgov Eugeniy K.,
Bataev Vadim A.,
Pupyshev Vladimir I.,
Godunov Igor A.
Publication year - 2004
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.20186
Subject(s) - anharmonicity , ab initio , excited state , dipole , chemistry , singlet state , ground state , basis set , atomic physics , molecule , ab initio quantum chemistry methods , electronic structure , molecular physics , computational chemistry , physics , quantum mechanics , organic chemistry
Equilibrium geometries, harmonic vibrational frequencies, and barriers to internal rotation of the CF 3 NO molecule in the ground singlet (S 0 ) and lowest excited triplet (T 1 ) and singlet (S 1 ) electronic states are calculated using various ab initio techniques and compared with the experimental data. The sensitivity of the results to the choice of atomic orbital basis set, in particular, to the presence of f‐symmetry functions, and to the dynamical correlation treatment is analyzed. Anharmonic vibrational frequencies and dipole moment of the CF 3 NO molecule in the ground state are computed. The results of all approaches employed are in good agreement with each other and with available experimental data. Conclusions concerning the accuracy of different methods are drawn. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004