Molecular dynamics simulations of anharmonic infrared spectra of [SiPAH]+ π-Complexes

Journal of Physical Chemistry A

Volumn 114, Issue 18, 2010, Pages 5846-5854

  Joalland, B ^a,b,c   Rapacioli, M ^b,c   Simon, A ^b,c   Joblin, C ^a,b   Marsden, C J ^b,c   Spiegelman, F ^b,c  

^a IRAP   (France)

^b CNRS   (France)

^c UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC EFFECT; ANHARMONICITIES; BORN-OPPENHEIMER MOLECULAR DYNAMICS; DENSITY FUNCTIONALS; DFT CALCULATION; EXPERIMENTAL DATA; INFRARED SPECTRUM; INTERSTELLAR MEDIUMS; IR SPECTRUM; LINEAR LAW; MOLECULAR DYNAMICS SIMULATIONS; OUT-OF-PLANE BENDING; QUANTITATIVE AGREEMENT; SELF-CONSISTENT CHARGES; STRETCHING MODES; TIGHT-BINDING APPROACHES; VIBRATIONAL FREQUENCIES;

COORDINATION REACTIONS; DYES; MOLECULAR DYNAMICS; NAPHTHALENE; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SULFUR COMPOUNDS; SURFACE PHENOMENA;

INFRARED SPECTROSCOPY;

EID: 77952200631     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911526n     Document Type: Article

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