T0502-3-6 量子分子動力学法における電子波動関数の時間発展に関する数値解法(マイクロ・ナノ領域におけるバイオ・熱流体の融合学術創成(3))

概要

論文の詳細を見る
Recently, quantum molecular dynamics (QMD) is developed and used as one of preferable methods to treat interactions between atoms and electrons in complex molecular structures. In our previous study, we developed a QMD procedure to compute dissociative adsorption process of H_2 molecules on graphene layers. It is clarified that the electronic transfer plays an important role to drive the reaction. However, in the QMD computations, electrons are assumed to be usually at the ground state and their time dependent motions are ignored. Therefore, in the present study, we suggest a procedure to compute the time evolution of electronic wave functions. Compared to the atomic motions, electron wave functions transfer between the two states so rapidly. In this study, it is confirmed that not only atomic motions, but also electronic propagations between the ground states are invertible. This result mentions that the validity of the adiabatic approximation in QMD is certainly reasonable and that the electronic motions effectively predict pathways of reactions induced by the electron transfer.
2009-09-12