An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to 1,2,4-triazole derivatives

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 5, 2010, Pages 1470-1475

  Borowski, Piotr ^a   Pilorz, Karol ^a   Pitucha, Monika ^b  

^a MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

^b MEDICAL UNIVERSITY OF LUBLIN   (Poland)

Author keywords

1,2,4 Triazole derivatives; DFT force fields; ESFF; Scaling procedures; SQM

Indexed keywords

DOUBLE BONDS; FORCE FIELD METHODS; FORCE FIELDS; FREQUENCY FACTORS; HARMONIC FREQUENCY; HARMONIC VIBRATIONAL FREQUENCIES; HIGH QUALITY; PARAMETER CALCULATION; PARAMETER SET; QUADRATIC FORCE FIELDS; QUANTUM MECHANICAL; SCALED FREQUENCIES; SCALING FACTORS; SCALING PROCEDURES; SPLITTINGS; TRIAZOLE DERIVATIVES; VIBRATIONAL MODES;

INTELLIGENT CONTROL; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

NITROGEN COMPOUNDS;

1,2,4 TRIAZOLE; 1,2,4-TRIAZOLE; TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; VIBRATION;

MODELS, CHEMICAL; TRIAZOLES; VIBRATION;

EID: 77949918728     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.01.018     Document Type: Article

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