Isotopic Effects on Stereodynamics of the C⁺ + H₂→CH⁺ + H Reaction

【摘要】 The effects of isotope substitution on stereodynamic properties for the reactions C⁺ + H₂/HD/HT →CH⁺ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH₂⁺ potential energy surface [J. Chem. Phys. 142（2015） 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P（θ_r）, P（ф_r）, P（θ_r, ф_r） on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H₂ changing into HD and HT. P（θ_r, ф_r） as the joint probability density function of both polar angles θ_r and ф_r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C⁺ + H₂/HD/HT → CH⁺ + H/D/T.更多还原

【Abstract】 The effects of isotope substitution on stereodynamic properties for the reactions C⁺ + H₂/HD/HT →CH⁺ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH₂⁺ potential energy surface [J. Chem. Phys. 142（2015） 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P（θ_r）, P（ф_r）, P（θ_r, ф_r） on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H₂ changing into HD and HT. P（θ_r, ф_r） as the joint probability density function of both polar angles θ_r and ф_r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C⁺ + H₂/HD/HT → CH⁺ + H/D/T.更多还原