Electronic relaxation dynamics of Ni 2+ -ion aqueous solution: Molecular-dynamics simulation

Satoru Iuchi, Akihiro Morita, Shigeki Kato

研究成果: Article査読

4 被引用数 (Scopus)

抄録

Electronic relaxation dynamics of Ni2+ -ion aqueous solution is investigated using molecular-dynamics (MD) simulations with the model-effective Hamiltonian developed previously. The nonadiabatic transition rates from the first three excited states to the ground state are evaluated by the golden rule formula with the adiabatic MD simulations. The MD simulations with the fewest-switch surface-hopping method are also carried out to obtain a more detailed description of the electronic relaxation dynamics among the excited states. We found out that the transitions among the three excited states are very fast, in the order of 10 fs, while the transition between the excited and ground states is slow, about 800 ps. These findings are consistent with the time scales of energy dissipation detected by the transient lens experiment. In both simulations, we explore the effects of the quantum decoherence, where the decoherence functions are derived by the energy-gap dynamics with the displaced harmonic-oscillator model.

本文言語English
論文番号024505
ジャーナルJournal of Chemical Physics
123
2
DOI
出版ステータスPublished - 2005
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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