Joint Study on Quantum Theory of Chemical Reactions

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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).