A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

Ten‐no, Seiichiro; Hirata, Fumio; Kato, Shigekí

doi:10.1016/0009-2614(93)85655-8

Cited by 233 publications

(182 citation statements)

References 15 publications

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“…The framework of RISM-SCF theory is detailed elsewhere. 10,11) In the present study, the RISM-SCF method was implemented into the GAMESS package for the electronic structure calculations. 12,13) In the RISM-SCF calculations, we need not to have solute charges as parameters because the electrostatic potential will be derived based on the electron densities of the solute.…”

Section: Experimental and Theoretical Methodologymentioning

confidence: 99%

Solvent Effects on Electronic Structures of Coumarin 153: Parallel Studies by Means of Spectroscopy and RISM-SCF Calculations

Nishiyama¹,

Watanabe²,

Yoshida

et al. 2012

J. Phys. Soc. Jpn.

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We have applied RISM-SCF theory to calculate dipole moments and Stokes shift values of coumarin 153 in solvents with various polarities. We then compare the theoretical results with those from steady-state spectroscopy we also have performed presently. The theoretical calculations capture general features of experimental results, at least in a qualitative level. The RISM-SCF framework is shown to have potential applicability to elucidate solvent-dependent specific characters of the Stokes shift observed by spectroscopy.

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Section: Experimental and Theoretical Methodologymentioning

confidence: 99%

Solvent Effects on Electronic Structures of Coumarin 153: Parallel Studies by Means of Spectroscopy and RISM-SCF Calculations

Nishiyama¹,

Watanabe²,

Yoshida

et al. 2012

J. Phys. Soc. Jpn.

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“…In order to maintain the molecular aspects of solvents, a theoretical model, referred to as the reference interaction site model self-consistent-field (RISM-SCF) method, has been proposed by employing the RISM integral equation theory in the statistical mechanics of molecular liquids to obtain the solvent distribution around a solute [8][9][10][11]. An analytical expression of the free energy gradients in the RISM-SCF formalism was proposed by Sato et al [12,13].…”

Section: Introductionmentioning

confidence: 99%

Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method

Yoshida¹

2007

Condens. Matter Phys.

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An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF) method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM), the reference interaction site model (RISM)-SCF and the three dimensional (3D) RISM-SCF.

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“…A reasonable alternative for modeling solvent effects is to treat the solvent classically while treating the solute quantum mechanically. The two basic choices for a classical description of the solvent are the discrete approach 1 and the dielectric continuum approach 2,3 although there have been efforts to describe the solvent by the statistical mechanical RISM theory 4 and by a collection of dipoles. 5 In the discrete approach, solvent molecules are treated explicitly, so that specific interactions between solute and solvent are taken into account.…”

Section: Introductionmentioning

confidence: 99%

A combined discrete/continuum solvation model: Application to glycine

Bandyopadhyay

Gordon

2000

The Journal of Chemical Physics

126

108

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A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials (EFP), while the continuum is represented by the Onsager model. This (EFP+Onsager) model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-continuum calculations were also performed, using quantum mechanical discrete waters and the isodensity polarizable continuum model (IPCM) or solvation model 5.42R (SM5.42R) for the continuum. It is shown that the Onsager model provides a poor description of the solvent in the supermolecule-continuum calculations. On the other hand, more sophisticated models can predict the correct energy order of the glycine isomers. Thus, the development of mixed methods that combine sophisticated continuum models with the discrete EFP model appear to be promising. Keywords Solvents, Polyelectrolytes Disciplines Chemistry CommentsThe A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials ͑EFP͒, while the continuum is represented by the Onsager model. This ͑EFPϩOnsager͒ model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-continuum calculations were also performed, using quantum mechanical discrete waters and the isodensity polarizable continuum model ͑IPCM͒ or solvation model 5.42R ͑SM5.42R͒ for the continuum. It is shown that the Onsager model provides a poor description of the solvent in the supermolecule-continuum calculations. On the other hand, more sophisticated models can predict the correct energy order of the glycine isomers. Thus, the development of mixed methods that combine sophisticated continuum models with the discrete EFP model appear to be promising.

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A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

Cited by 233 publications

References 15 publications

Solvent Effects on Electronic Structures of Coumarin 153: Parallel Studies by Means of Spectroscopy and RISM-SCF Calculations

Solvent Effects on Electronic Structures of Coumarin 153: Parallel Studies by Means of Spectroscopy and RISM-SCF Calculations

Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method

A combined discrete/continuum solvation model: Application to glycine

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