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Scaled Quantum Mechanical Force Fields for the CF 3 SX Molecules (X = H, F, Cl, Br, I)
Author(s) -
Ledesma A. E.,
Brandán S. A.,
Varetti E. L.,
Ben Altabef A.
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.200700194
Subject(s) - force field (fiction) , density functional theory , molecule , wavenumber , force constant , series (stratigraphy) , quantum , symmetry (geometry) , vibration , physics , quantum number , computational chemistry , order (exchange) , chemistry , atomic physics , molecular physics , quantum mechanics , geometry , mathematics , paleontology , biology , finance , economics
Density functional theory calculations at different levels of theory were performed on the molecules of the series CF 3 SX (X = H, F, Cl, Br, I) in order to obtain their optimized geometric parameters and conformations, the wavenumbers corresponding to the normal modes of vibrations and the associated force constants. The obtained force fields were transformed to local symmetry coordinates and scaled to reproduce the experimental wavenumbers.