The dynamic studies of the C + + HD reaction using the time-dependent wave packet method

Abstract

AbstractThe dynamic calculations of the C+ + HD (v0 = 0, j0 = 0) → D/H + CH+/CD+ reaction in the collision energy range of 0.001–1.80 eV are carried out by using a time-dependent wave packet. The intramolecular isotope effect of the C+ + HD reaction is discussed in detail. Some meaningful dynamic properties of the C+ + HD reaction are reported and compared with available theoretical and experimental results. The results indicated that present values are, in general, in better agreement with experimental data than previous theoretical reports. However, due to the lack of consideration of rotational excitation of reactant and non-adiabatic effect, the present results are always smaller than the experimental results. Differential cross-sections of the D + CH+ and H + CD+ product channels exhibit forward–backward symmetric behaviour, which indicates that the ‘complex-forming’ mechanism plays a dominant role in the reaction.Highlights The dynamic calculations of the C+ + HD (v0 = 0, j0 = 0) → D/H + CH+/CD+ reaction are performed using a time-dependent wave packet method based on the newly reported potential energy surface.The dynamicl properties, such as integral cross-sections, rate constants, etc., are calculated and compared with previous theoretical and experimental results.The rovibrational state distributions of the product are reported.KEYWORDS: Isotope effectreaction probabilityintegral cross-sectiondifferential cross-sectionrate constant Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work is supported by Key Projects of Science and Technology in the 13th Five Year Plan of Jilin Provincial Department of Education (grant number JJKH20200482KJ) and Jilin Province Science and Technology Department Program (grant number 20220101024JC).