Optimizing molecular dynamics and simulating X-ray diffraction patterns under strong-laser-induced polarizability interactions

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K05373
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: Ohtsuki Yukiyoshi 東北大学, 理学研究科, 准教授 (40203848)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 最適制御 / コヒーレント制御 / 分極相互作用 / レーザーパルス / 分子整列 / X線回折 / 動的シュタルク効果 / 非断熱遷移

Outline of Final Research Achievements

Because of the recent development of the strong laser pulses, the present study explores the effective manipulation methods and the control mechanisms of molecular dynamics in which the polarizability interaction plays an important role. In the case study of the three-dimensional alignment control of molecules, we showed that a set of mutually orthogonal linearly polarized laser pulses is an optimal solution. We reveal in the simulation that X-ray diffraction patterns of molecular dynamics with high spatio-temporal resolution can be obtained from the aligned samples. The selective photodissociation of IBr was achieved by controlling the non-adiabatic transitions, in which the importance of quantum interferences between the resonant and polarizability interactions is semi-quantitatively examined. In addition, we developed the scalable optimal-pulse-design scheme that simulates with quantum computation, and the isotope-selective molecular alignment toward isotope separation.

Free Research Field

理論化学