AB-INITIO STUDY OF THE LOW-LYING ELECTRONIC STATES OF THE CH2NO2 RADICAL

Ab initio electronic structure calculations are reported for the four low-lying electronic states X B-2(1), B-2(2), 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X B-2(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 geometry and in agreement with the recent experimental data obtained via PEs of the CH2NO2- anion. The oscillator strengths 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. (C) 1994 John Wiley & Sons, Inc.