渡邉 祥弘（わたなべ よしひろ） | データ更新日：2023.05.24 |

助教 ／
理学研究院
化学部門
複合領域化学

**原著論文**

1. | Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano, Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model, Journal of Computational Chemistry, 10.1002/jcc.27009, 44, 1, 5-14, 2023.01. |

2. | Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano, Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method, Chemical Physics Letters, 10.1016/j.cplett.2020.138158, 762, 138158, 2020.11, [URL]. |

3. | Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, Saree Phongphanphanee, Distinct ionic adsorption sites in defective Prussian blue A 3D-RISM study, Physical Chemistry Chemical Physics, 10.1039/c9cp04355a, 21, 40, 22569-22576, 2019.09, [URL], Ferric hexacyanoferrate (FeHCF) or Prussian blue (PB) exhibits selective alkali ion adsorption and has great potential for use in various applications. In the present work, alkali ion (Li^{+}, Na^{+}, K^{+}, and Cs^{+}) and water configurations in defective PB (d-PB) were studied by using the statistical mechanics of molecular liquids. The three-dimensional (3D) distribution functions of the ions and water were determined by solving the 3D-reference interaction site model (RISM) equation of systems of a unit lattice of d-PB in electrolyte solutions, i.e., LiCl, NaCl, KCl, and CsCl. The results show the difference in the ion-water configurations and distributions between small (Li^{+} and Na^{+}) and large ions (K^{+} and Cs^{+}). The adsorption sites of Li^{+} and Na^{+} are located off-center and lie on the diagonal axis. By contrast, the larger ions, K^{+} and Cs^{+}, are adsorbed at the center of the unit cell. The degree of dehydration due to the adsorption of alkali ions indicates that there was no water exchange during Li^{+} and Na^{+} adsorption, whereas two and three water molecules were removed after adsorption of K^{+} or Cs^{+} in the unit cell.. |

4. | Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano, Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes, Chemical Physics Letters, 10.1016/j.cplett.2019.05.051, 730, 179-185, 2019.05, [URL], The state-averaged multiconfiguration self-consistent field (MCSCF) method was implemented to the reference interaction site model and three-dimensional reference interaction site model (RISM and 3D-RISM) SCF schemes, where the electronic structures of multiple states and solvation structure are determined simultaneously by the state-averaged MCSCF method and state-specific RISM-SCF/3D-RISM-SCF scheme, respectively, in a single calculation. The method was applied to the potential energy curves of the low-lying states of NaCl in aqueous solution and solvation shifts of the excitation energy of formaldehyde and p-nitroaniline. The results showed good agreement with those of the state-specific MCSCF and/or experiments.. |

5. | Chen Yang, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano, Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution, Journal of Physical Chemistry A, 10.1021/acs.jpca.9b01364, 123, 15, 3344-3354, 2019.03, [URL], The molecular and solvation structures of the hydrated Cu ^{2+}ions and their excitation spectra were investigated using the Kohn-Sham density functional theory (DFT) and the three-dimensional reference interaction site model (3D-RISM) self-consistent field method. Five stable geometrical structures were found to exist in aqueous solution: the distorted octahedral [Cu(H _{2}O) _{6}] ^{2+}in C _{i}and D _{2h}symmetries, the square pyramidal and trigonal bipyramidal [Cu(H _{2}O) _{5}] ^{2+}, and the square planar [Cu(H _{2}O) _{4}] ^{2+}. The distorted octahedral structure in the C _{i}symmetry is preferred in [Cu(H _{2}O) _{6}] ^{2+}, and the square pyramidal and trigonal bipyramidal [Cu(H _{2}O) _{5}] ^{2+}show almost the same stability. Among these geometries, the six-coordinate complex [Cu(H _{2}O) _{6}] ^{2+}in the C _{i}symmetry had the lowest Helmholtz energy. [Cu(H _{2}O) _{6}] ^{2+}had a distorted octahedral structure, that is, two long axial bonds and four short equatorial bonds. The spatial and radial distribution function analyses for [Cu(H _{2}O) _{5}] ^{2+}and [Cu(H _{2}O) _{4}] ^{2+}showed that [Cu(H _{2}O) _{5}] ^{2+}and [Cu(H _{2}O) _{4}] ^{2+}had one and two solvent water molecules that constituted a distorted octahedron with ligand water distribution. The coordination numbers (CNs) derived from the distribution functions were 5.2-5.4 for [Cu(H _{2}O) _{5}] ^{2+}and 5.3 for [Cu(H _{2}O) _{4}] ^{2+}. These results indicated that the Cu ^{2+}ion in an aqueous solution had 5-6 coordination water molecules in the first hydration shell and some structures with different CNs may interchange in the solution. The excitation energies and electronic configurations of low-lying d-d excited states were calculated using the time-dependent DFT with the electric field generated by 3D-RISM. The orbital energies and electronic configurations were in a similar picture to those of the classical crystal field theory because of the highly symmetrical features of all structures. In [Cu(H _{2}O) _{6}] ^{2+}, the degeneracies of orbitals were resolved, whereas in [Cu(H _{2}O) _{5}] ^{2+}and [Cu(H _{2}O) _{4}] ^{2+}, weak and strong quasi-degeneracies remained. As a result, only the four-coordinate complex generated third and fourth excited states, whereas in other complexes, there were no obvious characters of degeneracies. The resulting excitation energies were in good agreement with the absorption spectra.. |

6. | Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, Saree Phongphanphanee, Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study, Chemical Physics Letters, 10.1016/j.cplett.2017.06.053, 684, 117-125, 2017.06, [URL], The specific adsorption of alkali ions, Li^{+}, Na^{+}, K^{+}, and Cs^{+}, in electrolyte solutions on Prussian blue (PB) is investigated by using the three-dimensional (3D) reference interaction site-model (RISM) theory. The results from 3D-RISM show dramatically different adsorption sites between large ions (K^{+} and Cs^{+}) and small ions (Li^{+} and Na^{+}). The small ions are adsorbed at the channel entrance sites without the water–ion exchange mechanism. In contrast, the large ions are adsorbed in PB by the water–ion exchange mechanism, and the adsorption site of large ions is located at the center of the cage or at the interstitial site.. |

7. | Yoshihiro WATANABE, Osamu Matsuoka, Nonorthogonal molecular orbital method: Single-determinant theory, Journal of Chemical Physics, 140/20, 204111/1-8, 2014.05. |

8. | H. Tatewaki and Y. Watanabe, Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions, Chemical Physics, 389, 58-63, 2011.11. |

9. | R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano, Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions, Journal of Chemical Theory and Computation, 7(4), 998-1005, 2011.04. |

10. | Y. Watanabe, H. Tatewaki, Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions, Journal of Chemical Physics, 10.1063/1.1998867, 123, 7, 123/7, 074322, 2005.08. |

11. | H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation, Journal of Chemical Physics, 10.1063/1.1779213, 121, 10, 4528-4533, 121/10, 4528-4533, 2004.09. |

12. | H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation, Journal of Computational Chemistry, 10.1002/jcc.10330, 24, 15, 1823-1828, 24/15, 1823-1828, 2003.11. |

13. | Y. Watanabe, O. Matsuoka, Segmented contractions of Gaussian basis sets for relativistic molecular calculations, Bulletin of the Chemical Society of Japan, 68/7, 1915-1919, 1995.07. |

14. | S. Yamamoto, H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr, Journal of Chemical Physics, 125/5, 054106, 2006.08. |

15. | H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe, Electron affinity of lead: An ab initio four-component relativistic study, Chemical Physics Letters, 470, 158-161, 2009.03. |

16. | H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and H. Tatewaki, Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory, Journal of Chemical Physics, 132/12, 124310/1-9, 2010.03. |

17. | Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model, Journal of Chemical Physics, 132/12, 124105/1-7, 2010.03. |

18. | H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano, Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory, International Journal of Quantum Chemistry, 2009.02. |

19. | Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki, Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac-Fock-Roothaan Calculations, International Journal of Quantum Chemistry, 2009.02. |

20. | H. Tatewaki, S. Yamamoto, Y. Watanabe, and H. Nakano, Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory, Journal of Chemical Physics, 128/21, 214901/1-8, 2008.06. |

21. | H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki, Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory, Journal of Physical Chemistry A, 112/12, 2683-2692, 2007.12. |

22. | Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki, Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study, Journal of Physical Chemistry A, 111/36, 8877-8883, 2007.06. |

23. | R. Ebisuzaki, Y. Watanabe, and H. Nakano, Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions, Chemical Physics Letters, 442, 164-169, 2007.04. |

24. | Y. Watanabe, H. Tatewaki, T. Koga, O. Matsuoka, Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg, Journal of Computational Chemistry, 27/1, 48-52, 2006.01. |

25. | M. Miyajima, Y. Watanabe, H. Nakano, Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions, Journal of Chemical Physics, 124/4, 044101, 2006.01. |

26. | H. Tatewaki, Y. Watanabe, S. Yamamoto, E. Miyoshi, Electronic structure of the GdF molecule by frozen-core 4-component relativistic configuration interation calculations, Journal of Chemical Physics, 125/4, 044309, 2006.07. |

27. | Y. Watanabe, N. Fuchikami, Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau-Teller approximation, Physica A, 378, 315-328, 2007.01. |

28. | Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence, Journal of Chemical Physics, 126/17, 174105, 2007.01. |

29. | Y. Watanabe, O. Matsuoka, All-electron Dirac-Fock-Roothaan calculations for the ThO molecule, Journal of Chemical Physics, 10.1063/1.474487, 107, 9, 3738-3739, 107/9, 3738-3739, 1997.09. |

30. | Y. Watanabe, O. Matsuoka, Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.477480, 109, 19, 8182-8187, 109/19, 8182-8187, 1998.11. |

31. | O. Matsuoka, Y. Watanabe, An atomic Dirac-Fock-Roothaan program, Computer Physics Communications, 10.1016/S0010-4655(01)00198-9, 139, 2, 218-234, 139/2, 218-234, 2001.09. |

32. | Y. Watanabe, O. Matsuoka, Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.1476694, 116, 22, 9585-9590, 116/22, 9585-9590, 2002.06. |

33. | Y. Ezoe, CH Lin, M. Noto, Y. Watanabe, K. Yoshimura, Evolution of water chemistry in natural acidic environments in Yangmingshan, Taiwan, Journal of Environmental Monitoring, 10.1039/b2014499h, 4, 4, 533-540, 4/4, 533-540, 2002.01. |

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