Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

Journal of Physical Chemistry A

Volumn 119, Issue 52, 2015, Pages 13107-13112

  Sibaev, Marat ^a   Crittenden, Deborah L ^a  

^a UNIVERSITY OF CANTERBURY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; QUANTUM CHEMISTRY;

ANHARMONIC EFFECT; COMPUTATIONAL QUANTUM CHEMISTRY; HARMONIC FREQUENCY; HARMONIC VIBRATIONAL FREQUENCIES; HIGHER FREQUENCIES; INTRINSIC ACCURACY; LINEAR SCALING METHOD; POLYNOMIAL MODELING;

SYSTEMATIC ERRORS;

EID: 84952918606     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b11386     Document Type: Article

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