The combined use of SCF-MO calculations and frequency data in the evaluation of general harmonic force fields for molecules containing third row elements

Abstract

Abstract The general harmonic force fields of several small molecules containing third row elements have been evaluated using a semiempirical method which combines SCF-MO calculations and limited frequency data. MOCIC (molecular orbital constraint using interaction coordinates) potential fields have been generated using the SCF-MO MNDO method which has recently been parameterized for third row elements. The general harmonic force field (GHFF) of molecules studied here (SO 2 , NOCl, PF 3 , PH 3 , CCl 4 , SiCl 4 , SiF 4 , SiH 4 , and SF 6 ) are all well defined from spectroscopic data. The MOCIC functions are in excellent agreement with the spectroscopic GHFFs. Comparisons of the MNDO and MOCIC functions show substantial improvement in both primary and interaction valence potential constants when the MOCIC constraint procedure is used.