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Article

Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution

Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan
Academic Editor: Fumio Hirata
J 2021, 4(4), 638-644; https://doi.org/10.3390/j4040046
Received: 30 September 2021 / Accepted: 20 October 2021 / Published: 22 October 2021
(This article belongs to the Special Issue Advance in Molecular Thermodynamics)
The solvation effect is an important factor determining the properties of molecules in solution. The reference interaction site model (RISM) is a powerful method to treat the solvation effect with pair-correlation functions, such as a radial distribution function. This study developed a hybrid method between quantum mechanics and RISM using the spatial electron density distributions on each atomic site (RISM-SCF-cSED). Sophisticated quantum mechanical approaches can be used to consider the solvation effect because the computational cost of RISM-SCF-cSED is reasonable. In this study, the absorption energies of 5-(dimethylamino)-2,4-pentadienal in various solutions were calculated using RISM-SCF-cSED. The experimental data were well reproduced with an average errors of ∼0.06 eV, using multi-reference perturbation theory. View Full-Text
Keywords: RISM; absorption energy; solvatochromism RISM; absorption energy; solvatochromism
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MDPI and ACS Style

Yokogawa, D. Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution. J 2021, 4, 638-644. https://doi.org/10.3390/j4040046

AMA Style

Yokogawa D. Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution. J. 2021; 4(4):638-644. https://doi.org/10.3390/j4040046

Chicago/Turabian Style

Yokogawa, Daisuke. 2021. "Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution" J 4, no. 4: 638-644. https://doi.org/10.3390/j4040046

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