Hokkaido University · 재료과학
Tetsuya Taketsugu 교수의 연구실은 분자의 반응 경로와 터널링 동역학을 중심으로 한 고도의 분자 반응 동역학 연구를 수행합니다. 특히 내재 반응좌표(IRP)와 동적 반응경로(DRP)의 기하학적 특성, 골짜기-능선 비틀림점(VRI) 주변의 포텐셜 에너지 표면의 불안정성에 대한 분석을 통해 복잡한 반응 경로의 분기 현상과 다중 경로 반응을 규명합니다. 고정밀 밀리미터파 스펙트로스코피 및 ab initio 계산(예: MP2, UHF)을 기반으로 한 수치적 분석을 통해 물집합과 같은 다핵종 분자의 프로톤 이동, 이성질화 반응 등에 대한 정밀한 동역학 해석을 수행합니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
We propose two methods that may be used to describe the dynamic reaction path (DRP) based on an intrinsic reaction coordinate (IRC) or minimum energy path, to examine how the actual dynamics proceeds relative to the IRC path. In the first of these, any point on the DRP is expressed in terms of the IRC and the distance from the IRC path. In the second method, any DRP point is expressed in terms of the IRC, the curvature coordinate, and the distance from a two-dimensional ‘‘reaction plane’’ determ
The global minimum and transition states for the acceptor-tunnelling, donor-acceptor interchange and bifurcation tunnelling rearrangements of the water dimer, and the single-flip, bifurcation and concerted proton transfer processes in the water trimer have been reinvestigated. Our analysis of the tunnelling splittings and spectroscopy is based on ab initio calculations at the computational level of second-order M⊘ller-Plesset (MP2) theory with basis sets of aug-cc-pVXZ quality (X = D, T, Q for t
The intrinsic reaction path (IRP) often becomes unstable relative to some nontotally symmetric direction orthogonal to the path through a valley–ridge inflection point. We investigate geometric characters of the potential energy surface around the valley–ridge inflection boundary, and propose some ideas to determine a bifurcating reaction path, or to give a two-dimensional potential energy surface which connects bifurcating point and product regions. As a demonstration, bifurcating reaction path
