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

C. Yang; Y. Watanabe; N. Yoshida; H. Nakano

doi:10.1088/1757-899X/773/1/012061

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

C. Yang, Y. Watanabe, N. Yoshida, H. Nakano

Multidisciplinary chemistry

Research output: Contribution to journal › Conference article › peer-review

Abstract

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(H₂O)₆]₃₊ 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.

Original language	English
Article number	012061
Journal	IOP Conference Series: Materials Science and Engineering
Volume	773
Issue number	1
DOIs	https://doi.org/10.1088/1757-899X/773/1/012061
Publication status	Published - Mar 4 2020
Event	2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand Duration: Dec 16 2019 → Dec 18 2019

All Science Journal Classification (ASJC) codes

Materials Science(all)
Engineering(all)

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10.1088/1757-899X/773/1/012061

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Yang, C., Watanabe, Y., Yoshida, N., & Nakano, H. (2020). 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, 773(1), Article 012061. https://doi.org/10.1088/1757-899X/773/1/012061

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. / Yang, C.; Watanabe, Y.; Yoshida, N. et al.
In: IOP Conference Series: Materials Science and Engineering, Vol. 773, No. 1, 012061, 04.03.2020.

Research output: Contribution to journal › Conference article › peer-review

Yang, C, Watanabe, Y, Yoshida, N & Nakano, H 2020, '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, vol. 773, no. 1, 012061. https://doi.org/10.1088/1757-899X/773/1/012061

Yang C, Watanabe Y, Yoshida N, Nakano H. 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. 2020 Mar 4;773(1):012061. doi: 10.1088/1757-899X/773/1/012061

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abstract = "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(H2O)6]3+ 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.",

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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

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