ABINITIO STUDY OF THE X1-SIGMA+ AND A1-PI STATES OF THE CYANATE ANION (NCO-)

The equilibrium geometries, excitation energy, force constants and vibrational frequencies for the ground state X 1SIGMA+ and excited state A 1PI of NCO- have been calculated at the MRSDCI level with a triple-zeta plus polarization and diffuse s and p orbital function basis set. Our calculated vibrational frequencies for the X 1SIGMA+ state are in good agreement with available experimental data. The electronic transition dipole moment, oscillator strength for the A 1PI-->X 1SIGMA+ transition, radiative lifetime for the A 1PI state are calculated based on the MRSDCI wavefunctions.