Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances

Physical Chemistry Chemical Physics : PCCP
Toshiyuki Takayanagi

Abstract

We present the results of nonadiabatic quantum wave packet calculations to analyze the experimental transition state spectra for the I(2P3/2,1/2) + XI (X = H and D) hydrogen exchange reactions based on photodetachment of the IXI- anion. We developed (3 × 3) diabatic potential energy surfaces that can reasonably describe the nonadiabatic transitions induced by spin-orbit interactions. A good agreement was obtained between theory and experiment and it was found that nonadiabatic transitions play a role in the reaction dynamics. We also found that the calculated spectra showed very sharp resonance states with a vibrational bonding character, where the resonance wavefunctions are highly localized around the transition state region. Our calculated results suggest that one may experimentally detect these vibrational bonding resonances using time-domain transition state spectroscopy techniques since those states have picosecond-order lifetimes.

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Citations

Mar 6, 2018·Journal of Computational Chemistry·Toshiyuki Takayanagi, Taiki Nakatomi

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