Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction
抄録
<jats:title>Abstract</jats:title> <jats:p>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.</jats:p>
収録刊行物
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- IOP Conference Series: Materials Science and Engineering
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IOP Conference Series: Materials Science and Engineering 1280 (1), 012002-, 2023-04-01
IOP Publishing
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キーワード
詳細情報 詳細情報について
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- CRID
- 1360580230587905664
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- ISSN
- 1757899X
- 17578981
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- データソース種別
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- Crossref
- KAKEN