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Ab initio study of low-lying electronic states of the FNO2 molecule (1993)

Cai, Z.-L. ; Wang, Y.-F. ; Xiao, H.-M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 45 (1993), S. 51-57

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Ab initio electronic structure calculations are reported for low-lying electronic states, 1A1, 1A2, 3A2, 1B1, 3B1, 1B2, and 3B2 of the FNO2 molecule. Geometric parameters for the ground state 1A1 are predicted by MRSDCI calculations with a double-zeta plus polarization basis set. The vertical excitation energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium conformation. The oscillator strengths and radiative lifetimes for some electronic states are calculated based on the MRSDCI wave functions. © 1993 John Wiley & Sons, Inc.

Zusätzliches Material: 3 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560450108

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