"ab initio calculations; hydrogen bonds; Monte Carlo methods; potential energy functions"

Generalized mean spherical approximation for a model of water with dipole, quadrupole, and short-range potential of tetrahedral symmetry

A simplified version of the so-called Yukagua model of water, proposed and studied via Monte Carlo simulations elsewhere by two of the authors [Physica A 265, 396 (1999)], is considered. The model includes dipolar, quadrupolar, and octupolar …