Correction of vibrational broadening in molecular dynamics clusters with the normal mode optimization method

Journal of Physical Chemistry B

Volumn 116, Issue 1, 2012, Pages 336-342

  Hudecová, Jana ^a,b   Hopmann, Kathrin H ^c   Bouř, Petr ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS;

AB INITIO; ANHARMONIC; CLUSTER GEOMETRIES; EMPIRICAL FORCE; FREQUENCY LIMITS; MODE COUPLING; MOLECULAR DYNAMICS SIMULATIONS; NORMAL MODES; OPTIMIZATION TECHNIQUES; PARTIAL GEOMETRY; QUANTUM EFFECTS; RAMAN OPTICAL ACTIVITY; SOLVENT MOLECULES; THEORETICAL SPECTRA; TWO-DIMENSIONAL SYSTEMS; VIBRATIONAL BANDS; VIBRATIONAL BROADENING; VIBRATIONAL PROPERTIES; WAVE NUMBERS;

OPTIMIZATION;

EID: 84855855159     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp208785a     Document Type: Article

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