Ab initio dipole polarizability surfaces of water molecule:Static and dynamic at 514.5 nm

摘要

Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static,alpha,and dynamic at 514.5 nm,alpha(514.5 nm),dipole polarizability surfaces of water.We employed a medium size basis set (13s10p6d3f/9s6p2d1f)[9s7p6d3f/6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree-Fock limit for alpha [G.Maroulis,J.Chem.Phys.94,1182 (1991)].The alpha and alpha(514.5 nm) surfaces were able to reproduce all the experimentally available information about the dipole polarizability of water,especially the Raman spectra of gaseous H_2O,D_2O,and HDO.Vibrational averages for the dipole polarizability of water molecule are also reported.