An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: theory and preliminary application to toluene

Chemical Physics Letters

Volumn 446, Issue 1-3, 2007, Pages 191-198

  Borowski, Piotr ^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

[No Author keywords available]

Indexed keywords

HARMONIC ANALYSIS; MEAN SQUARE ERROR; POTENTIAL ENERGY; TOLUENE; VIBRATIONAL SPECTRA;

DIAGONAL COEFFICIENTS; EFFECTIVE SCALING FREQUENCY FACTOR (ESFF) METHOD; NON-REDUNDANT NATURAL COORDINATES SET; POTENTIAL ENERGY DISTRIBUTION MATRIX (PED); ROOT MEAN SQUARE DEVIATION ( RMS); SCALING FREQUENCY FACTOR METHOD; SQM METHOD;

SCALING LAWS;

EID: 34548543639     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.08.019     Document Type: Article

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