Joint Study on Quantum Theory of Chemical Reactions

化学反应量子理论联合研究

• 批准号: 05044069
• 负责人: FUKUI Kenichi
• 金额: $ 4.16万
• 依托单位: Institute for Fundamental Chemistry
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for international Scientific Research
• 财政年份: 1993
• 资助国家: 日本
• 起止时间: 1993 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-05044069/
• 关键词: Wave Packet Dynamics; Non-adiabatic Transition; Photo dissociative Reaction; Quantum Chaos; Diffusion Processes; Non-integrable Dynamical System; Non-equilibrium Stationary State; Dissipative Processes; Path-Integral Method; 波束ダイナミックス

Chemical reaction is essentially nonequilibrium and irreversible dissipative process, and, at the same time, time-dependent quantum dynamical process under the electromagnetic field or in solution.Under this viewpoint, the purpose of the present International Scientific Research Program aims at both development of new theoretical methods and establishment of new fundamental quantum theories for it.1.Yamashita has done a joint study on the wave-packet dynamics by the transition state quantization method with Dr.Gaspard (Yamashita & Gaspard).During the period from August 4 to 22,1995, he also visited the Max-Planck Institute for executing a joint study on normal modes and isomerization bending states in HCP,and the unimolecular dissociations of HCO,HNO and HO_2 (Schinke & Yamashita).Further, Dr.Coalson was invited to stay not only at Institute for Fundamental Chemistry but also at University of Tokyo for extending the time-dependent quantum mechanical method to some chemical reactive multi-body systems (Coalson & Yamashita).2.During the visit to Dr.Coalson's laboratory at University of Pittsburgh (February 18-March 4,1996).Nagaoka has proceeded with the joint research about how the energy transfer occurs in solution and discussed the way to develop the path-integral method to chemical reactive multi-body systems (Coalson & Nagaoka).Further, with Dr.Gaspard, he executed the wavefunction approach with respect to the quantum diffusion processes on the basis of the quantum state diffusion model (Gaspard & Nagaoka).3.Tasaki has advanced the joint study with Dr.Gaspard with respect to the microscopic dissipative mechanism.In particular, they have shown that (1) the singular measure plays an important role for describing the nonequilibrium state and (2) the bifurcation can be classified according to the spectral change of the time-evolution operator of the distribution function (Gaspard & Tasaki).

化学反应本质上是一个非平衡不可逆的耗散过程，同时又是在电磁场或溶液中的含时量子动力学过程。在这种观点下，本国际科学研究计划的目的既是发展新的理论方法，又是建立新的基本量子理论。1.山下与Gaspard(Yamashita&Gaspard)博士用过渡态量子化方法对波包动力学进行了联合研究。1995年8月4日至22日，他还访问了Max-Planck研究所，对HCP的简正态和异构化弯曲态以及HCO的单分子解离进行了联合研究HNO和HO_2(Schinke&Yamashita)。此外，Coalson博士不仅被邀请在基础化学研究所工作，而且还被邀请在东京大学工作，以将含时量子力学方法推广到一些化学反应多体系统(Coalson和Yamashita)。2.在访问匹兹堡大学Coalson博士的实验室期间(1996年2月18日-3月4日)，Nagaoka博士进行了关于溶液中如何发生能量转移的联合研究，并讨论了发展化学反应多体系统(Coalson&Nagaoka)的路径积分法的途径。此外，与Gaspard博士一起，他在量子态扩散模型(Gaspard&Nagaoka)的基础上实现了量子扩散过程的波函数方法。3.Tasaki与Gaspard博士在微观耗散机制方面进行了联合研究。特别是，他们证明了(1)奇异度量在描述非平衡态方面起着重要作用，(2)分叉可以根据分布函数的时间演化算符的光谱变化来分类(Gaspard&Tasaki)。

项目成果

S.Tasaki and P.Gaspard: "Fractal Distribution and Fick′S Law in a Reversible Chaotic System" Proceedings of the 7th Toyota Confernce. (印刷中). (1994)

S.Tasaki 和 P.Gaspard：“可逆混沌系统中的分形分布和菲克定律”第七届丰田会议论文集（1994 年）。

K.Yamashita and R.Schinke: "Time-dependent Study of the Dynamics of CH_3SH Photodissociation" J.Chem.Phys.(発表予定).

K.Yamashita 和 R.Schinke：“CH_3SH 光解离动力学的时间依赖性研究”J.Chem.Phys（待提交）。

S.Tasaki and P.Gaspard: "Fractal Distribution and Fick's Law in a Reversible Chaotic System" Proceedings of the 7th Toyota Conference. (印刷中). (1994)

S. Tasaki 和 P. Gaspard：“可逆混沌系统中的分形分布和菲克定律”第七届丰田会议论文集（1994 年）。

K.Yamashita and R.Schinke et al.: "Normal Mode and Isomerization Bending' States in HCP : Periodic Orbit Assignment and Spectroscopic Signature" J.Chem.Phys.(to be submitted).

K.Yamashita 和 R.Schinke 等人：“HCP 中的正则模式和异构化弯曲状态：周期轨道分配和光谱特征”J.Chem.Phys.（待提交）。

K.Yamashita and R.Schinke et al.: "Normal Mode and Isomerization Bending States in HCP : Periodic Orbit Assignment and Spectroscopic Signature." J.Chem.Phys.(発表予定).

K. Yamashita 和 R. Schinke 等人：“HCP 中的正态模式和异构化弯曲状态：周期轨道分配和光谱特征”（J.Chem.Phys）。