CAJ | 학술논문

由于含时波包方法具有经典的直观又不乏量子力学的准确,选择含时波包方法来处理F+CH2D2→CH2D/CHD2+DF/HF反应.把半刚性振转子(SVRT)模型应用到该反应体系中,研究了两个通道中该反应从基态反应物开始在修正过的J1(MJ1)势能面上计算出来了反应几率、积分截面、速率常数.反应几率随能量变化的图的数值结果给出了振荡结构,这些振荡结构是可以和动力学振荡联系起来的.而这些振荡结构在积分截面随着能量变化的图中就被反应几率求和后的平均结果所掩盖了.速率常数和实验结果的比较也得到了较好的结果.
유우함시파포방법구유경전적직관우불핍양자역학적준학,선택함시파포방법래처리F+CH2D2→CH2D/CHD2+DF/HF반응.파반강성진전자(SVRT)모형응용도해반응체계중,연구료량개통도중해반응종기태반응물개시재수정과적J1(MJ1)세능면상계산출래료반응궤솔、적분절면、속솔상수.반응궤솔수능량변화적도적수치결과급출료진탕결구,저사진탕결구시가이화동역학진탕련계기래적.이저사진탕결구재적분절면수착능량변화적도중취피반응궤솔구화후적평균결과소엄개료.속솔상수화실험결과적비교야득도료교호적결과.
The semirigid vibrating rotor target (SVRT) model is applied for the reaction F+CH2D2→CH2D/CHD2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities, cross-sections, and rate constants are calculated for the title reaction from the ground state of the reagent on the modified J1 (MJ1) potential energy surface (PES) for both channels. Numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonances. They are smooth in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constants are in good agreement with the experimental measurement.