CAJ | 학술논문

本文采用作者建立的分子内坐标下反应途径的动力学性质理论对HOD与H的选键反应进行了研究.以无选键性的HOH与H的反应和有选态性的H2(v=0,1)与OH的反应为对比,分别给出了每个反应内坐标下的垂直于IRC的振动模式的振动频率(ωK)及断裂键的振动模式与其它振动模式之间的耦合常数(BKL).通过它们对各反应选键性的分析,给出了在一定电子态下,为了达到选键反应的目的,该反应的断裂键振动频率和它与自身分子内其它键(键角)的耦合常数在理论上的要求.
본문채용작자건립적분자내좌표하반응도경적동역학성질이론대HOD여H적선건반응진행료연구.이무선건성적HOH여H적반응화유선태성적H2(v=0,1)여OH적반응위대비,분별급출료매개반응내좌표하적수직우IRC적진동모식적진동빈솔(ωK)급단렬건적진동모식여기타진동모식지간적우합상수(BKL).통과타문대각반응선건성적분석,급출료재일정전자태하,위료체도선건반응적목적,해반응적단렬건진동빈솔화타여자신분자내기타건(건각)적우합상수재이론상적요구.
The bond-selective reaction HOD and H has been studied with the theory of dynamical properties on reaction path (IRC) in molectular internal coordinates constructed by authors. Compared with the reaction HOH and H that has no bond selectivity and the reaction H2(υ=0,1) and OH that has mode selectivety, ωK (frequencies orthogonal to IRC) and BKL (coupling constants between breaking bond and the other vibrations ) of every reaction in internal coordinates have been obtained. In order to each the object of bond-selective reaction at certain electron state, the theoretic demands including the vibration frequencies ωK of breaking bond and the coupling constants BKL between breaking bond and the vibrations of other bond(bond angle) in the molecules have been obtained, based on the analysis of bond selectivity on each reaction.