Studies on Chemical Reaction Dynamics

化学反应动力学研究

• 批准号: 06044232
• 负责人: NAKAMURA Hiroki
• 金额: $ 3.71万
• 依托单位: Okazaki National Research Institute
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for international Scientific Research
• 财政年份: 1994
• 资助国家: 日本
• 起止时间: 1994 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-06044232/
• 关键词: chemical reaction dynamics; photo dissociation; wave packet dynamics; potential energy surface; fractal noise; nonadiabatic・transition; cold collision; リュードベリ-状態; 溶液内量子動力学; 電子状態; 超励起分子; 分子クラスター

Two Israeli scientists were accepted and two Japanese scientists were dispatched in order to carry out collaborative research.Prof.A.Ben-Reuven of Tel Aviv University came in the end of August to stay for one and half month in the group of Prof.Nakamura at IMS,and worked on the possible applications of the newly developed theory of nonadiabatic transitions.Dr.M.Naphcha stayd in the group of Prof.Iwata of IMS and carried out a collaborative work on molecular electronic structure.Electronic structures of ground and excited states of CCH were calculated by the MCSCF-MRCI method and studied the dissociation processes.Prof.K.Yamashita worked together with Prof.R.Kosloff on the photo dissociated of I_3^- in solution.Experimentally observed spectrum of the dissociated product I_2^- was assigned to the SIGMA_u state arising from the spin-orbit interaction between ^3PI_u and ^1SIGMA_u states・by the CASSCF method.More elaborate calculations are now in progress to obtain quantitatively accurate results.Prof.Y.Tanimura had a useful discussions and started collaboration on the high resolution spectroscopy of a single pentacene molecule in a matrix of terphenyl.The fractal noise method and the spin boson method were found to be effective methods to analyze this problem.

为了开展合作研究，以色列和日本各派出了两名科学家，特拉维夫大学的A. Ben-Jenven教授于8月底来到IMS，在中村教授的小组中停留了一个半月，M.Naphcha博士在IMS的岩田教授的小组中进行了一次合作，分子电子结构方面的工作。采用MCSCF-MRCI方法计算了CCH的基态和激发态的电子结构，并研究了其解离过程。K.Yamashita教授与R.Kosloff教授合作研究了溶液中I_3^-的光解离。实验观察到的解离产物I_2^-的光谱归属于^3 PI_u和^之间的自旋-轨道相互作用产生的SIGMA_u态。1SIGMA_u状态·通过CASSCF方法。现在正在进行更精细的计算，以获得定量准确的结果。谷村Y教授进行了有益的讨论，并开始合作研究三联苯基质中单个并五苯分子的高分辨率光谱。分形噪声方法和自旋玻色子方法被认为是分析这个问题的有效方法。

项目成果

K.Yamashita and R.Kosloff: "Direct Propagation Methods for Triatomic Molecules using Bond and Conformally Euclidian Internal Coordinates : Application for H_3^+" (現在準備中).

K. Yamashita 和 R. Kosloff：“使用键和一致欧几里得内坐标的三原子分子的直接传播方法：H_3^+ 的应用”（目前正在准备中）。