## 抄録

We develop a model effective Hamiltonian for describing the electronic structures of first-row transition metals in aqueous solutions using a quasidegenerate perturbation theory. All the states consisting of 3d^{n} electronic configurations are determined by diagonalizing a small effective Hamiltonian matrix, where various intermolecular interaction terms such as the electrostatic, polarization, exchange, charge transfer, and three-body interactions are effectively incorporated. This model Hamiltonian is applied to constructing the ground and triplet excited states potential energy functions of Ni2+ in aqueous solution, based on the ab initio multiconfiguration quasidegenerate perturbation theory calculations. We perform molecular dynamics simulation calculations for the ground state of Ni^{2+} aqueous solution to calculate the electronic absorption spectral shape as well as the ground state properties. Agreement between the simulation and experimental spectra is satisfactory, indicating that the present model can well describe the Ni ^{2+} excited state potential surfaces in aqueous solution.

本文言語 | English |
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ページ（範囲） | 8446-8457 |

ページ数 | 12 |

ジャーナル | Journal of Chemical Physics |

巻 | 121 |

号 | 17 |

DOI | |

出版ステータス | Published - 2004 11月 1 |

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

## フィンガープリント

「Potential energy surfaces and dynamics of Ni^{2+}ion aqueous solution: Molecular dynamics simulation of the electronic absorption spectrum」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。