Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions

Journal of Physical Chemistry A

Volumn 112, Issue 49, 2008, Pages 12667-12678

  Mannfors, Berit ^a   Palmo, Kim ^a,b   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b D E SHAW RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BONDED SYSTEMS; CHARGE FLUXES; EFFECTIVE CHARGES; ELECTRICAL COMPONENTS; ELECTRICAL MODELS; ENERGY FUNCTIONS; ENERGY PERFORMANCES; FORCE FIELDS; HYDROGEN BONDINGS; INFRARED INTENSITIES; INTERACTION FORCES; INTERNAL COORDINATES; LONE PAIRS; PARAMETRIZATION; PHYSICALLY BASED; POLARIZATION INTERACTIONS; STRETCH MODES; VALENCE FORCE FIELDS; VIBRATIONAL PROPERTIES; WATER DIMERS; WATER INTERACTIONS; WATER MONOMERS;

ATOMIC PHYSICS; ELECTRIC FIELDS; FLOW INTERACTIONS; FLUXES; FUNCTIONS; HYDROGEN; HYDROGEN BONDS; MECHANICS; METHOD OF MOMENTS; MOLECULAR MECHANICS; MONOMERS; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES; WATER TREATMENT;

WATER RECYCLING;

PROTEIN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; ELECTRON; HYDROGEN BOND; QUANTUM THEORY; SPECTROSCOPY; THERMODYNAMICS; VIBRATION;

DIMERIZATION; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEINS; QUANTUM THEORY; SPECTRUM ANALYSIS; THERMODYNAMICS; VIBRATION; WATER;

EID: 58149218361     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806948w     Document Type: Article

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