CONFIGURATION INTERACTION IN SIMPLE NONIONIC VALENCE-BOND WAVEFUNCTION FOR H2I2 REACTION COMPLEX

The symmetry-adapted MO configurations contained in the simple nonionic VB wavefunction for the H2l2 system in the H 2+l2 and 2HI diatomic limits and in the C2v complex at the semiempirically deter-mined saddle point are identified and their relative weights obtained as a function of the iodine orbital parameters. Implications of the results with regard to attempts to estimate the potential barrier height at the saddle point and to the mechanism of the hydrogen-iodine exchange reaction are discussed.