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

Abstract

Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static, α, and dynamic at 514.5 nm, α (514.5 nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f9s6p2d1f) [9s7p6d3f6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree-Fock limit for α [G. Maroulis, J. Chem. Phys. 94, 1182 (1991)]. The α and α (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 H2 O, D2 O, and HDO. Vibrational averages for the dipole polarizability of water molecule are also reported. © 2005 American Institute of Physics.