Full-dimensional, ab initio potential energy and dipole moment surfaces for water

Journal of Chemical Physics

Volumn 131, Issue 5, 2009, Pages

  Wang, Yimin ^a   Shepler, Benjamin C ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONIC; BASIS SETS; BODY POTENTIAL; DIPOLE MOMENT SURFACES; DIRECT CALCULATION; GLOBAL MINIMA; HARMONIC FREQUENCY; HEXAMERS; NEW HIGH; NORMAL COORDINATE; PLESSET PERTURBATION THEORY; PREDICTIVE ACCURACY; SECOND ORDERS; TETRAMERS; THREE-BODY POTENTIAL; WATER DIMERS; WATER TRIMER;

DIAMONDS; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY SURFACES; SIPHONS;

POTENTIAL ENERGY;

WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; QUANTUM THEORY; SURFACE PROPERTY; VIBRATION;

DIMERIZATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SURFACE PROPERTIES; VIBRATION; WATER;

EID: 68849117520     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3196178     Document Type: Article

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