Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters

Journal of Chemical Physics

Volumn 133, Issue 3, 2010, Pages

  Bgu D ^a   Baraille, I ^a   Garrain, P A ^a,b   Dargelos, A ^a   Tassaing, T ^c  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^b CNRS   (France)

^c INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; INFRARED DEVICES; LINEAR SYSTEMS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; VIBRATIONS (MECHANICAL); WAVE FUNCTIONS;

AUTOMATIC COMPUTATIONS; CONFIGURATION INTERACTIONS; EXPERIMENTAL SPECTRA; EXPERIMENTAL VALUES; MECHANICAL AND ELECTRICAL; MECHANICAL ANHARMONICITY; ORDERS OF MAGNITUDE; STRUCTURE OF WATERS;

DENSITY FUNCTIONAL THEORY;

EID: 77956257914     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3457482     Document Type: Article

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