Ab initio and DFT predictions of infrared intensities and raman activities

Journal of Physical Chemistry A

Volumn 115, Issue 1, 2011, Pages 63-69

  Zvereva, Elena E ^a   Shagidullin, Artur R ^a   Katsyuba, Sergey A ^a  

^a A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO AND DFT; B3LYP CALCULATIONS; BASIS SET EFFECTS; BASIS SETS; EXPERIMENTAL DATA; HEAVY ATOMS; HYBRID DENSITY; HYBRID FUNCTIONALS; INFRARED INTENSITY; IR INTENSITIES; MOLLER-PLESSET PERTURBATION THEORIES; QUALITY OF PREDICTIONS; QUANTITATIVE RESULT; RAMAN ACTIVITIES; SECOND ORDERS; TEST MOLECULES; VIBRATIONAL PROPERTIES;

FORECASTING; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 78651231691     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108057p     Document Type: Article

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