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Ab initio study of the low‐lying electronic states of the CH 2 NO 2 radical
Author(s) -
Cai Z.L.
Publication year - 1994
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.560490603
Subject(s) - ab initio , electronic structure , basis set , ground state , configuration interaction , atomic physics , chemistry , ab initio quantum chemistry methods , wave function , physics , computational chemistry , excited state , molecule , density functional theory , organic chemistry
Ab initio electronic structures calculations are reported for the four low‐lying electronic states X 2 B 1 , 2 B 2 , 2 A 2 , and 2 A 1 of the CH 2 NO 2 radical. The geometric parameters for the ground‐state X 2 B 1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI / DZ + P calculations at the ground‐state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH 2 NO 2 −anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. © 1994 John Wiley & Sons, Inc.