Joint Study on Quantum Theory of Chemical Reactions

化学反应本质上是不平衡的不可逆耗散过程，同时也是电磁场作用下或溶液中随时间变化的量子动力学过程。在这种观点下，本国际科学研究计划的目的在于发展新的理论方法和建立新的量子基础理论。Yamashita与Dr.Gaspard （Yamashita & Gaspard）用过渡态量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，他还访问了马克斯-普朗克研究所，共同研究了HCP的正态模式和异构化弯曲态，以及HCO、HNO和HO_2的单分子解离（Schinke & Yamashita）。此外，Coalson博士不仅被邀请留在基础化学研究所，而且还被邀请留在东京大学，将时间相关的量子力学方法扩展到一些化学反应多体系统（Coalson & Yamashita）。在访问匹兹堡大学科尔森博士实验室期间（1996年2月18日至3月4日）。Nagaoka进行了关于溶液中能量传递如何发生的联合研究，并讨论了如何发展化学反应性多体系统的路径积分方法（Coalson & Nagaoka）。此外，他与Gaspard博士在量子态扩散模型的基础上，对量子扩散过程执行了波函数方法（Gaspard & Nagaoka）。Tasaki博士在微观耗散机制方面推进了与gaspard博士的联合研究。特别是，他们证明了(1)奇异测度在描述非平衡态方面起着重要的作用，(2)分岔可以根据分布函数的时间演化算子的谱变化进行分类（Gaspard & Tasaki）。

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).