Quasiharmonic vibrations of water, water dimer, and liquid water from principal component analysis of quantum or QM/MM trajectories

ChemPhysChem

Volumn 4, Issue 4, 2003, Pages 382-384

  Wheeler, Ralph A ^a   Dong, Haitao ^a   Boesch, Scott E ^a  

^a UNIVERSITY OF OKLAHOMA   (United States)

Author keywords

Ab initio calculations; Density functional calculations; Molecular dynamics; Vibrational spectroscopy; Water

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DIMERS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PRINCIPAL COMPONENT ANALYSIS; QUANTUM THEORY; VIBRATIONAL SPECTROSCOPY; WATER;

AB INITIO CALCULATIONS; ATOMIC CONFIGURATION; CONDENSED PHASE; HARMONIC APPROXIMATION; LIQUID WATER; NEW APPROACHES; QUANTUM MECHANICAL ENERGY; WATER DIMERS;

VIBRATION ANALYSIS;

DIMER; WATER;

ARTICLE; CALCULATION; DENSITY; ENERGY; MOLECULAR DYNAMICS; QUANTUM MECHANICS; STATISTICAL ANALYSIS; VIBRATION;

EID: 0037437247     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200390066     Document Type: Article

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