Journal of Chemical Physics, Vol.105, No.23, 10387-10397, 1996
Ground and Excited-States of the Complex of Co with Water - A Diffusion Monte-Carlo Study
We present an analysis of the complex of water with CO which includes (a) a new potential energy surface obtained by fitting ab initio points, followed by adjustment against experimental rotational, spin-spin and quadrupole coupling constants; (b) diffusion Monte Carlo (DMC) studies of the ground vibrational state, and of three excited vibrational states, at J = 0. A new approach is suggested for DMC calculation of intermolecular vibrational frequencies.
Keywords:CARBON-MONOXIDE COMPLEX;QUANTUM SIMULATION;AMORPHOUS ICE;RANDOM-WALK;AB-INITIO;CLUSTERS;SURFACES;ENERGY;N-2;SPECTROSCOPY