Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
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- Kodai Kanemaru
- Department of Chemistry, Graduate School of Science Kyushu University Fukuoka Japan
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- Yoshihiro Watanabe
- Department of Chemistry, Graduate School of Science Kyushu University Fukuoka Japan
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- Norio Yoshida
- Department of Chemistry, Graduate School of Science Kyushu University Fukuoka Japan
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- Haruyuki Nakano
- Department of Chemistry, Graduate School of Science Kyushu University Fukuoka Japan
抄録
<jats:title>Abstract</jats:title><jats:p>A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction‐site model (RISM) theory is reported; this is the initial implementation of the coupling of the four‐component relativistic electronic structure theory and an integral equation theory of molecular liquids. In the method, the DHF and RISM equations are solved self‐consistently, and therefore the electronic structure of the solute, including relativistic effects, and the solvation structure are determined simultaneously. The formulation is constructed based on the variational principle with respect to the Helmholtz energy, and analytic free energy gradients are also derived using the variational property. The method is applied to the iodine ion (I<jats:sup>−</jats:sup>), methyl iodide (CH<jats:sub>3</jats:sub>I), and hydrogen chalcogenide (H<jats:sub>2</jats:sub>X, where X = O–Po) in aqueous solutions, and the electronic structures of the solutes, as well as the solvation free energies and their component analysis, solvent distributions, and solute–solvent interactions, are discussed.</jats:p>
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 44 (1), 5-14, 2022-10-03
Wiley
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詳細情報 詳細情報について
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- CRID
- 1360017279824193920
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- ISSN
- 1096987X
- 01928651
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- データソース種別
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- Crossref
- KAKEN