Classical and quantum mechanical studies of ice Ih near the melting temperature
作者： Huadong Gai , Gregory K. Schenter , Bruce C. Garrett
DOI: 10.1063/1.470864
关键词: Thermodynamics 、 Radial distribution function 、 Path integral Monte Carlo 、 Statistical physics 、 Quantum Monte Carlo 、 Monte Carlo method 、 Dynamic Monte Carlo method 、 Ice Ih 、 Physics 、 Path integral formulation 、 Monte Carlo molecular modeling
摘要: Classical and path integral Monte Carlo methods have been used to study the structure energetics of ice Ih. The water–water interaction is described by SPC water model. We compute change in average intermolecular potential energy, radial distribution function, structural factor as a function temperature. It found that near 280 K, energetic properties from quantum classical simulations are quite different.
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