Extension of the density functional derived scaled quantum mechanical force field procedure.
The density functional derived scaled quantum mechanical (SQM) force field method of Rauhut and Pulay [J. Phys. Chem. 99 (1995) 3093] has been extended. The original procedure (employing B3-LYP/6-31G* computations and 11 transferable scale factors for the different kinds of internal coordinates) was capable to reproduce the vibrational fundamentals of 31 simple organic (H, C, N, O) molecules with a total mean deviation of about 13 cm(-1). The present Density Functional Theory based SQM force field method is an extension of the original one: with the help of 20 transferable scale factors can reproduce the fundamentals of 20 inorganic, organic and organosilicon molecules containing nonmetallic first and second-row atoms with a total mean deviation of 10.8 cm(-1). The transferability and reliability of the new set of scale factors are demonstrated on the examples of the a priori SQM vibrational spectra of cis and gauche-cyclopropylchlorosilane.
Kalincsák
Ferenc
F
Department of Theoretical Chemistry, Eötvös Lorand University, Budapest, Hungary. kalif@para.chem.elte.hu
Pongor
Gábor
G
D055592:Biophysical Phenomena; D001703:Biophysics; D011789:Quantum Theory; D012821:Silanes / Q000737:chemistry*; D012825:Silicon / Q000032:analysis; D013055:Spectrophotometry, Infrared / Q000379:methods*
D012821:Silanes; D012825:Silicon