Ab initio calculation of the inversion barrier in the germyl radical

Abstract

Equilibrium geometry, vibrational frequencies and inversion barrier of the GeH3 radical have been calculated using ab initio molecular orbital methods at both the SCF and correlated levels. At the SCF level, the effect of several small and medium size basis sets of Ge on these properties are studied systematically. Electron correlation corrections as incorporatedvia fourth-order unrestricted Moller-Plesset perturbation theory in conjunction with large Gaussian basis sets were found to reduce the GeH3 inversion barrier appreciably relative to the UHF values. The final barrier height of 4.5 kcal/mol can be compared with a recent estimate of 4.4 kcal/mol inferred from the REMPI study.