Year: 2010
Type: article
Abstract: In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. 77, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described quantitatively when quantum effects are explicitly incorporated. In particular, quantum effects are extremely relevant when it comes to describing the equation of state of the ice phases at low temperatures, the structure of the ices at low temperatures, and the heat capacity of both liquid water and the ice phases. They also play a minor role in the relative stability of the ice phases.
Source: Molecular Physics
Authors: Eva G. Noya, Luis M. Sesé, Rafael Ramírez, Carl McBride, Maria M. Conde, Carlos Vega
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: Comunidad de Madrid
Award: G3188375845
OpenAlex ID: W1990158835