| 1. |
C. Yang, Y. Watanabe, N. Yoshida, H. Nakano, Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of a transition metal aqua complex, IOP Conference Series: Materials Science and Engineering, 10.1088/1757-899X/773/1/012061, Vol.773, No.1, 2020.03, The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of transition metal aqua complexes was examined using [Cr(H O) ] in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d-d transition energies. 2 6 3+. |
| 2. |
K Kanemaru, Y Watanabe, N Yoshida, H Nakano, Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction, IOP Conference Series: Materials Science and Engineering, 10.1088/1757-899x/1280/1/012002, Vol.1280, No.1, p.012002, 2023.04, Abstract
The reference interaction site model self-consistent field (RISM-SCF) method is a combined method of the electronic structure theory of molecules and the integral equation theory of molecular liquids. The RISM-SCF method based on the Dirac-Hartree-Fock wave function, recently proposed, is applied to a chemical reaction, specifically, a Menshutkin reaction in aqueous solution. The Helmholtz energy profile along the reaction coordinate is calculated and the characteristics of the reaction are discussed based on energy component analysis. . |
