Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H 2O and D 2O

Journal of Chemical Physics

Volumn 120, Issue 17, 2004, Pages 8107-8117

  Corcelli, S A ^a   Lawrence, C P ^a   Skinner, J L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREQUENCY FLUCTUATIONS; TIME CORRELATION FUNCTIONS; VIBRATIONAL FREQUENCY; WATER MODELS;

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTER SIMULATION; CORRELATION METHODS; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; HARMONIC ANALYSIS; HEAVY WATER; INFRARED SPECTROSCOPY; ISOTOPES; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; SOLUBILITY;

MOLECULAR DYNAMICS;

EID: 2442440650     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1683072     Document Type: Article

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