An ab initio molecular-orbital study of the structure and spectroscopic properties of CH3AlH

Abstract

The fully optimized geometry and harmonic frequencies have been calculated for CH₃AlH at the ab initio Hartree–Fock level using a close to triple-zeta valence basis. Appropriate scaling of the calculated force constants allows an assignment of the reported vibrational frequencies of CH₃AlH, obtained in a low-temperature matrix, to be made. Estimates of electronic excitation energies and g-values are also described.