ABINITIO STUDY OF 3 LOW-LYING ELECTRONIC STATES OF THE H2NO RADICAL

The equilibrium geometries and excitation energies for three low-lying electronic states X B-2(1), B-2(2) and 2A1 of the H2NO radical have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculations imply that H2NO is a planar and rigid molecule, which is in agreement with experiment obtained via LMR spectra in the gas phase. The electronic transition dipole moment, the oscillator strength for the X B-2(1) --> 2A1 transition, the radiative lifetime for the 2A1 state and the spin properties for the X B-2(1) state have been calculated based on the MRSDCI wavefunctions, predicting results in reasonable agreement with available experimental data.