A new, reduced set of scaling factors for both SQM and ESFF calculations

Vibrational Spectroscopy

Volumn 52, Issue 1, 2010, Pages 16-21

  Borowski, Piotr ^a   Drzewiecka, Aleksandra ^a   Fernández Gómez, Manuel ^b   Fernández Liencres, Maria Paz ^b   Ruiz, Tomás Peña ^b  

^a MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

^b UNIVERSITY OF JAÉN   (Spain)

Author keywords

ESFF; Harmonic frequencies; Scaling factors; Scaling procedures; SQM

Indexed keywords

COMPUTATIONAL PREDICTIONS; EXPERIMENTAL FREQUENCIES; FORCE FIELDS; FREQUENCY FACTORS; HARMONIC FREQUENCY; INTERNAL COORDINATES; QUADRATIC FORCE FIELDS; QUANTUM MECHANICAL; SCALED FREQUENCIES; SCALING FACTORS; SCALING METHOD; SCALING PROCEDURES; TRAINING SETS;

QUANTUM THEORY;

EID: 71849112380     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2009.09.004     Document Type: Article

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