Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O

We analyze the validity of the commonly used electric-field (E-field) approximation to vibrational OH stretch Raman spectra of dilute HOD in D(2)O by computing the OH stretch frequency of all molecules in several different structure models, each containing around 2000 molecules. The calculations are...

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Veröffentlicht in:	The Journal of chemical physics 2009-07, Vol.131 (3), p.034501-034501
Hauptverfasser:	Ljungberg, Mathias P, Lyubartsev, A P, Nilsson, Anders, Pettersson, Lars G M
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Simulation Deuterium - chemistry Deuterium Oxide - chemistry Electrons Hydrogen - chemistry Models, Chemical Oxygen - chemistry Quantum Theory Spectrophotometry, Infrared - methods Spectrum Analysis, Raman - methods Thermodynamics Vibration
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