An ab initio molecular orbital study of the structure and vibrational frequencies of CH3MgH

Abstract

The fully optimized geometry and harmonic frequencies of CH₃MgH have been calculated at the ab initio Hartree–Fock level using a close to triple-zeta valence basis. A scaled quantum-mechanical force field has been derived for this molecule using the experimentally observed vibrational frequencies, which is then used to predict the frequencies of the isotopically substituted species.