Theoretical Study On The Stereodynamics Of The H+CH⁺?C⁺+H₂ Reaction

The stereodynamics at selected collision energies and initial vibrational quantum number for the H+CH⁺?C⁺+H₂ reaction on a globally smooth ab initio potential surface of the 2A'state are calculated in detail by the quasi-classical trajectory?QCT?method.The main conclusions are summarized as follows:1.The calculated cross section decreases with the increasing collision energy,which found to be in fairly good agreement with the previous time-dependent and time-independent quantum results at the high collision energy regime.The distributions of the vector correlations show that the products rotational angular momentum has obvious alignment and oriental effects.The change of the alignment of the product rotational angular momentum vector can be sensitively to the variation of collision energy.At low collision energy region?1⁵00 meV?,the alignment effects fade with increasing collision energy,while the corresponding trend is just opposite at high collision energy region?500¹000 meV?.2.The effect of reagent vibrational excitation on the stereodynamical properties of H+CH⁺?C⁺+H₂ reaction was investigated.The results show that the reaction probability and the integral cross section strongly decrease with the increase of vibrational quantum number.The distributions of the vector correlation results show that the products rotational angular momentum has obvious alignment and oriental effects.The polarization dependent differential cross sections?PDDCS??2??14???(d?₀₀/d?_t)results indicate that the products are almost symmetrically scattered to the forward and backward directions,and the alignment effect of the products become weaker with the increase of the rotational quantum number.?2??14???(d?₂₀/d?_t)results are just the opposite of the?2??14???(d?₀₀/d?_t).The polarization differential cross sections?2??14???(d?_21-/d?_t)and?2??14???(d?₂₂₊/d?_t)also presents different characteristics for different vibrational number.