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A Hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids; Multi-center molecular Ornstein-Zernike self-consistent field approach

第一原理分子軌道法と分子性液体の積分方程式理論(MC-MOZ法)の組み合わせたハイブリッド型方法論の開発; MC-MOZ-SCF法

城戸 健太朗 ; 笠原 健人*; 横川 大輔*; 佐藤 啓文*

Kido, Kentaro; Kasahara, Kento*; Yokogawa, Daisuke*; Sato, Hirofumi*

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (MC-MOZ method). The theoretical procedure is very similar to the 3D-RISM-SCF approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S$$rm_N$$2 reaction (Cl$$^-$$ + CH$$_3$$Cl $$rightarrow$$ ClCH$$_3$$ + Cl$$^-$$) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

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パーセンタイル:90.08

分野:Chemistry, Physical

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