Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

Journal of Chemical Physics

Volumn 121, Issue 24, 2004, Pages 12233-12246

  Schmitz, Matthias ^a   Tavan, Paul ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FORMALDEHYDE; FREQUENCIES; MATHEMATICAL MODELS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; VIBRATION MEASUREMENT; WATER;

ATOMIC FLUCTUATIONS; DENSITY FUNCTIONAL THEORY (DFT); DYNAMIC SIMULATIONS; VIBRATIONAL SPECTRA;

ATOMS;

EID: 22944450867     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1822914     Document Type: Article

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