Hidden Higgs Particle

Kovalenko, Sergey

doi:10.1142/s0217732394001799

Cited by 6 publications

(7 citation statements)

References 7 publications

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“…[27][28][29][30][31] The parameters of H 2 O were taken from the extended simple point charge model (SPC/E). [32] The LJ parameters of the hydrogen atoms of H 2 O and the hydroxyl group of CH 3 OH were r 5 0.4 Å and e 5 0.046 kcal mol 21 . The densities of the solvents are summarized in Table 1.…”

Section: Computational Detailsmentioning

confidence: 99%

“…[18,19] To clarify the substituent effect, a method is necessary that takes into account the interaction between the solute and solvent. In the 3D-RISM-SCF method, the solvent effect, including solute-solvent interaction, is described using the 3D-RISM equation, [20,21] and the electronic structure and the solvation structure (given as a spatial distribution function [SDF]) are obtained simultaneously. Thus, this method is suitable for examining excitation spectra in solution.…”

Section: Introductionmentioning

confidence: 99%

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Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

2015

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Solvent and substituent effects on the absorption spectra of Brooker's merocyanine (BM) are investigated using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The π-π* excitation energies are computed for BM and its derivative 2,6-di-tert-butyl (di-t-Bu) BM. The behaviors of the computed excitation energies with increasing solvent polarity are in good agreement with those of the corresponding experimental measurements. In addition, analysis of the solute-solvent interaction energies and spatial distribution functions reveals that the effects of the solvent on the absorption spectra are reduced by the steric hindrance of the t-Bu groups. Furthermore, from the difference in the solute-solvent interaction energies of BM and di-t-Bu BM, it is shown that the effect of the t-Bu substituents on the absorption spectrum is greater in high-polarity solvents.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

2015

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“…The 3D-RISM-SCF method is a hybrid method of the electronic structure theory and integral equation theory of liquids (3D-RISM theory). [33,34] In this method, solute molecules are treated quantum-chemically and solvent molecules are treated statistical-mechanically; thereby, the electronic wave function of the solute and the distribution of the solvent (spatial distribution function [SDF], g c r ð Þ; c indicates the solvent site) around the solute are determined simultaneously.…”

Section: Brief Overview Of the 3d-rism-scf Methodsmentioning

confidence: 99%

Solvatochromism and preferential solvation of Brooker's merocyanine in water–methanol mixtures

et al. 2017

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The excitation energy of Brooker's merocyanine in water-methanol mixtures shows nonlinear behavior with respect to the mole fraction of methanol, and it was suggested that this behavior is related to preferential solvation by methanol. We investigated the origin of this behavior and its relation to preferential solvation using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The calculated excitation energies were in good agreement with the experimental behavior. Analysis of the coordination numbers revealed preferential solvation by methanol. The free energy component analysis implied that solvent reorganization and solvation entropy drive the preferential solvation by methanol, while the direct solute-solvent interaction promotes solvation by water. The difference in the preferential solvation effect on the ground and excited states causes the nonlinear excitation energy shift. © 2017 Wiley Periodicals, Inc.

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“…To tackle the difficulties, we can employ higher order IET formalisms as a partner to construct QM/MM-type framework. Three-dimensional (3D) RISM [50,51] is popular in IET formalisms to give the 3D solvation structure near solute system and available in the AMBER [52] and ADF [53] program packages. Similar to RISM theory, 3D-RISM coupled with HNC closure equation often overestimates excess chemical potentials, but the magnitude of error is mild, compared with the RISM/HNC evaluation.…”

Section: Introductionmentioning

confidence: 99%

A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation

Kido

2019

J Comput Chem

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Mean‐field treatment of solvent provides an efficient technique to investigate chemical processes in solution in quantum mechanics/molecular mechanics (QM/MM) framework. In the algorithm, an iterative calculation is required to obtain the self‐consistency between QM and MM regions, which is a time‐consuming step. In the present study, we have proposed a noniterative approach by introducing a linear response approximation (LRA) into the solvation term in the one‐electron part of Fock matrix in a hybrid approach between molecular‐orbital calculations and a three‐dimensional (3D) integral equation theory for molecular liquids (multicenter molecular Ornstein–Zernike self‐consistent field [MC‐MOZ‐SCF]; Kido et al., J. Chem. Phys. 2015, 143, 014103). To save the computational time, we have also developed a fast method to generate electrostatic potential map near solute and the solvation term in Fock matrix, using Fourier transformation (FT) and real spherical harmonics expansion (RSHE). To numerically validate the LRA and FT‐RSHE method, we applied the present approach to water, carbonic acid, and their ionic species in aqueous solution. Molecular properties of the solutes were evaluated by the present approach with four different types of initial wave functions and compared with those by the original (MC‐MOZ‐SCF). We found that an initial wave function considering solvation effects is needed to appropriately reproduce the properties by MC‐MOZ‐SCF. Furthermore, a benchmark test for 32 solute molecules was performed to evaluate the accuracy of the present approach for solvation free energy (SFE) and measure the speedup ratio for MC‐MOZ‐SCF. The error of SFE for MC‐MOZ‐SCF does not correlate with the SFE but increases in proportion to the electronic reorganization energy. Similar to water and carbonic acid, an initial wave function with solvation effects is also important to make the error small. From the averaged speed up ratio, the present approach is 13.5 times faster than MC‐MOZ‐SCF. © 2019 Wiley Periodicals, Inc.

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Hidden Higgs Particle

Cited by 6 publications

References 7 publications

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine

Solvatochromism and preferential solvation of Brooker's merocyanine in water–methanol mixtures

A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation

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