Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of azabenzenes

Journal of Physical Chemistry A

Volumn 108, Issue 18, 2004, Pages 4146-4150

  Barone, Vincenzo ^a  

^a University of Naples Napoli Federico II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DIFFERENCE EQUATIONS; ERROR ANALYSIS; FINITE DIFFERENCE METHOD; HARMONIC ANALYSIS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; X RAY DIFFRACTION ANALYSIS;

GAUSSIAN PACKAGES; HARMONIC APPROXIMATION; SEMIDIAGNOL QUARTIC CONSTANTS; VIBRATIONAL SPECTRA;

AROMATIC COMPOUNDS;

EID: 2442660362     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0497662     Document Type: Article

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