北海道大学 · 材料科学
Tetsuya Taketsugu教授の研究室では、分子反応の動的挙動を高精度で解析するための理論的・計算的手法の開発を柱としています。特に、反応座標の幾何的構造やトンネル効果が顕著に現れる系（水ダブルトンやトリプレット系など）において、内在反応座標（IRC）に基づく動的反応経路の再構築や、分岐反応経路の特定に向けた新しい幾何的アプローチを展開しています。Ab initio計算を用いた高精度なエネルギー・振動数計算と、基底関数の収束性・高精度な基底関数の選定にも注力しており、反応機構の詳細な理解を図っています。
Figures are computed from collected data and may differ slightly.
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
Open papers in the app to read, cite, and organize with AI.
