Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations

Journal of Chemical Physics

Volumn 128, Issue 22, 2008, Pages

  Pagliai, Marco ^a   Cavazzoni, Carlo ^b   Cardini, Gianni ^a,c   Erbacci, Giovanni ^b   Parrinello, Michele ^d,e   Schettino, Vincenzo ^a,c  

^a UNIVERSITY OF FLORENCE   (Italy)

^b CINECA   (Italy)

^c UNIVERSITY OF FLORENCE   (Italy)

^d SCUOLA NORMALE SUPERIORE   (Italy)

^e ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FLOW INTERACTIONS; INFRARED SPECTROSCOPY; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; NANOFLUIDICS; NAPHTHALENE; PERTURBATION TECHNIQUES; POLYCYCLIC AROMATIC HYDROCARBONS; POWDERS; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; VAN DER WAALS FORCES;

AMERICAN INSTITUTE OF PHYSICS (AIP); ANHARMONIC EFFECTS; ARBITRARY SHAPES; CAR PARRINELLO MOLECULAR DYNAMICS (CPMD) SIMULATIONS; COMPUTATIONAL APPROACH; DENSITY FUNCTIONAL PERTURBATION THEORY (DFPT); INFRARED (IR) AND RAMAN SPECTRA; INTERMOLECULAR INTERACTIONS (IMI); SPECTROSCOPIC PROPERTIES; VAN DER WAALS;

DYNAMICS;

EID: 45149118254     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2936988     Document Type: Article

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