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Ab initio study of low‐lying electronic states of the FNO 2 molecule
Author(s) -
Cai Z.L.,
Wang Y.F.,
Xiao H.M.
Publication year - 1993
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.560450108
Subject(s) - atomic physics , ab initio , electronic structure , basis set , ab initio quantum chemistry methods , ground state , configuration interaction , excitation , chemistry , wave function , molecule , physics , computational chemistry , excited state , quantum mechanics , organic chemistry
Ab initio electronic structure calculations are reported for low‐lying electronic states, 1 A 1 , 1 A 2 , 3 A 2 , 1 B 1 , 3 B 1 , 1 B 2 , and 3 B 2 of the FNO 2 molecule. Geometric parameters for the ground state 1 A 1 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.
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