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Scaled Quantum Mechanical Force Fields for the Isoelectronic Molecules CF 3 X (X = SiH 3 , PH 2 , SH, Cl )
Author(s) -
Fernández L. E.,
Varetti E. L.
Publication year - 2007
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200700263
Subject(s) - cartesian coordinate system , force constant , normal coordinates , molecule , density functional theory , symmetry (geometry) , force field (fiction) , vibration , chemistry , quantum , molecular vibration , series (stratigraphy) , computational chemistry , atomic physics , basis (linear algebra) , physics , molecular physics , classical mechanics , quantum mechanics , geometry , mathematics , paleontology , biology
The vibrational properties of the CF 3 X (X = SiH 3 , PH 2 , SH, Cl) series of molecules were studied by means of density functional theory (DFT) techniques. After obtaining the optimized geometrical parameters and conformations, the frequencies corresponding to the normal modes of vibration and the associated force constants were calculated. The original force fields in Cartesian coordinates were transformed to local symmetry coordinates and subsequently scaled to reproduce the experimental frequencies. Some trends observed in the experimental data could be explained on the basis of the calculated atomic charges.