Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

Journal of Chemical Physics

Volumn 130, Issue 14, 2009, Pages

  Shank, Alex ^a   Wang, Yimin ^a   Kaledin, Alexey ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; CLASSICAL MOLECULAR DYNAMICS; DEUTERATED WATERS; DIFFUSION MONTE CARLO CALCULATIONS; DIPOLE MOMENT SURFACES; DISSOCIATION ENERGIES; ELECTRONIC ENERGIES; INFRARED SPECTRUM; INTRAMOLECULAR VIBRATIONAL ENERGIES; IR SPECTRUM; MODEL POTENTIALS; MULTI MODES; VIBRATIONAL CALCULATIONS; WATER DIMERS; ZERO-POINT ENERGIES;

DEUTERIUM; DYNAMICS; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; MONOMERS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

POTENTIAL ENERGY;

EID: 65249084498     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3112403     Document Type: Article

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