Toward anharmonic computations of vibrational spectra for large molecular systems

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2185-2200

  Barone, Vincenzo ^a   Biczysko, Malgorzata ^a,b   Bloino, Julien ^a,b   Borkowska Panek, Monika ^c   Carnimeo, Ivan ^a   Panek, Pawel ^c  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c UNIVERSITY OF WROC AW   (Poland)

Author keywords

computation; IR; macrosystems; spectroscopy

Indexed keywords

ANHARMONIC; ANHARMONIC POTENTIAL ENERGY; CHLOROPHYLL A; COMPUTATIONAL SPECTROSCOPY; DIFFERENT EFFECTS; DYNAMIC CHARACTERISTICS; EXPERIMENTAL DATA; EXPERIMENTAL SPECTRA; HARMONIC APPROXIMATION; MACROSYSTEMS; MOLECULAR SYSTEMS; REDUCED-DIMENSIONAL; RESEARCH FIELDS; SILICON SURFACES; THEORETICAL STUDY; VIBRATIONAL TRANSITIONS;

AMINO ACIDS; CALCULATIONS; CHLOROPHYLL; HARMONIC ANALYSIS; IRIDIUM; QUANTUM CHEMISTRY; SPECTROSCOPY;

VIBRATIONAL SPECTRA;

EID: 80755171875     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23224     Document Type: Article

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