Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

Chemical Physics Letters

Volumn 500, Issue 4-6, 2010, Pages 217-222

  Czakó, Gábor ^a   Kaledin, Alexey L ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; CLASSICAL MOLECULAR DYNAMICS; LOCAL MINIMUMS; LOW TEMPERATURES; PATH INTEGRAL MONTE CARLO CALCULATIONS; QUANTUM SIMULATIONS; QUASICLASSICAL TRAJECTORIES; RADIAL DISTRIBUTION FUNCTIONS; TIME DEPENDENCE; WATER DIMERS; WATER TRIMER; ZERO-POINT; ZERO-POINT ENERGIES;

MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

DISTRIBUTION FUNCTIONS;

EID: 78249241786     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.10.015     Document Type: Article

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