Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory

Journal of Physical Chemistry A

Volumn 116, Issue 17, 2012, Pages 4417-4425

  Hanson Heine, Magnus W D ^a   George, Michael W ^a   Besley, Nicholas A ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC FREQUENCIES; ANHARMONIC SHIFT; ANHARMONIC VIBRATIONAL FREQUENCY; ANHARMONICITIES; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FORCE FIELDS; FREQUENCY-SCALING; FUNCTIONALS; GRADIENT-CORRECTED; HARMONIC FORCE FIELDS; HARMONIC FREQUENCY; HARTREE-FOCK EXCHANGES; HERMITE METHOD; HYBRID FUNCTIONALS; SECOND ORDERS; SMALL MOLECULES; VIBRATIONAL PERTURBATION THEORY;

DENSITY FUNCTIONAL THEORY; EXPERIMENTS; OPTIMIZATION;

MOLECULES;

EID: 84860505931     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp301670f     Document Type: Article

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