The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initial...The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initially from the ground state,the CH_(3) symmetry and asymmetry stretching excitation,the CD stretching excitation and the fundamental and the first overtone of the CH_(3) bending mode.The calculated reaction probabilities show that exciting either of the CH_(3) stretching modes enhances the reactivity in the collision energy range below 1.0 eV,while the CD stretching excitation does not obviously prompt the reaction.Fundamental CH_(3) bending excitation has nearly no effect on promoting reactivity.However,a significant enhancement is observed for the first overtone excitation of the CH_(3) bending mode,resulting from the Fermi resonance between the fundamental state of the CH_(3) symmetry stretching mode and the first overtone state of the CH_(3) bending mode.展开更多
基金supported by the National Natural Science Foundation of China(No.21773297,No.21973108,and No.21921004 to Minghui Yang,No.21973109 to Hongwei Song)。
文摘The mode selectivity of the H+CH_(3)D→H_(2)+CH_(2)D reaction was studied using a recently developed ten-dimensional time-dependent wave packet method.The reaction dynamics are studied for the reactant CH_(3)D initially from the ground state,the CH_(3) symmetry and asymmetry stretching excitation,the CD stretching excitation and the fundamental and the first overtone of the CH_(3) bending mode.The calculated reaction probabilities show that exciting either of the CH_(3) stretching modes enhances the reactivity in the collision energy range below 1.0 eV,while the CD stretching excitation does not obviously prompt the reaction.Fundamental CH_(3) bending excitation has nearly no effect on promoting reactivity.However,a significant enhancement is observed for the first overtone excitation of the CH_(3) bending mode,resulting from the Fermi resonance between the fundamental state of the CH_(3) symmetry stretching mode and the first overtone state of the CH_(3) bending mode.
