Seven-degree-of-freedom, quantum scattering dynamics study of the H2D++H2 reaction
作者： Dunyou Wang , Zhen Xie , Joel M. Bowman
DOI: 10.1063/1.3329730
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摘要: A quantum scattering dynamics, time-dependent wavepacket propagation method is applied to study the reaction of H2D++H2→H3++HD on Xie–Braams–Bowman potential energy surface. The reduced-dimensional, seven-degree-of-freedom approach employed in this calculation by fixing one Jacobi and torsion angle related H2D+ at lowest saddle point geometry D2d Initial state selected probabilities are presented for various initial rovibrational states. ground probability shows no threshold reaction, other words, can occur without an activation barrier. vibrational excitation that stretching motion H+–HD only has a small effect probability; HD hinders reactivity. By contrast, rotational greatly enhances reactivity with increased double or triple high states compared ground...
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