Abstract
A new tool for reaction-path analysis of chemical dynamics is introduced, namely, series expansion of reaction-path potentials. This analysis involves the expansion of vibrational frequencies in powers of a reaction coordinate measuring progress along a suitably defined reaction path. The method is applied to generalized-normal-mode vibrational frequencies along two choices of reaction path for the inversion of ammonia. The leading nonzero terms in the power series are calculated by Møller-Plesset second-order perturbation theory and are fully converged with respect to basis set and the step size used for calculating the minimum energy path and the Hessian.
Original language | English (US) |
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Pages (from-to) | 6570-6577 |
Number of pages | 8 |
Journal | The Journal of chemical physics |
Volume | 93 |
Issue number | 9 |
DOIs | |
State | Published - 1990 |