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  • 1
    Electronic Resource
    Electronic Resource
    Solute-solvent interaction in nonpolar supercritical fluid: a clustering model and size distribution (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 6420-6425 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100379a048
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study on the intersystem crossing mechanism of a diradical in Norrish type II reactions in solution (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 3298-3313 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100115a035
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  • 3
    Electronic Resource
    Electronic Resource
    Potential energy surfaces and the spin-orbit coupling for hydrogen peroxide photodissociation: the importance of the intersystem crossing for .LAMBDA.-type polarization of product hydroxyl (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 1067-1073 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100182a011
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  • 4
    Electronic Resource
    Electronic Resource
    Vibrational relaxation of azide ion in water: The role of intramolecular charge fluctuation and solvent-induced vibrational coupling (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5511-5523 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vibrational energy relaxation of azide anion in water was investigated with molecular dynamics simulation. The Landau–Teller formula without the solute electronic polarization exceedingly underestimated the relaxation rate of the antisymmetric stretching mode, and thus various relaxation mechanisms were comprehensively evaluated to elucidate the fast relaxation. As a result, the direct relaxation to the vibrational ground state and the intramolecular vibrational redistribution (IVR) to the symmetric stretching mode have equally dominant contributions to the decay rate. Intramolecular charge fluctuation induced by the solute vibrational motion greatly enhanced the friction by the solvent to reproduce the experimental rate fairly well. The isotope effect of H2O and D2O was also elucidated along the present mechanism. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477170
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  • 5
    Electronic Resource
    Electronic Resource
    Solvent electronic polarization effect on the electronic transitions in solution: Charge polarizable reference interaction site model self-consistent field approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 481-491 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Effect of the electronic polarization in solvent on the solvatochromic shift for the excitation energy of solute molecule is studied by the reference interaction site model self-consistent field (RISM-SCF) method. The electronic polarization in solvent molecule is represented by the charge response kernel (CRK) obtained by ab initio calculations. Employing the CRK, a charge polarizable RISM-SCF method is proposed for describing the electronic structure of solute molecules in solution and estimating the excitation energies. The excitation energy for nπ* transition of acetone is calculated in CH3CN, CHCl3, CCl4, and CS2 solvents and the solvent electronic polarization effect on the solvation shift is examined. As a result, a blue shifts of 1225, 675, 166, and 92 cm−1 is obtained in those solvents. Furthermore, the solvation shifts in the transitions to the 11B1, 11B2, and 21A1 states of pyridine are evaluated in the same solvents. A blue shift is observed for the 11B1 ← 11A1 transition in all the solvent, while the 21A1 ← 11A1 one shows a red shift. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479329
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  • 6
    Electronic Resource
    Electronic Resource
    Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 3484-3492 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The absorption spectra of nπ* and ππ* transitions in formaldehyde aqueous solution were studied by the reference interaction site model self-consistent-field (RISM-SCF) method. The electrostatic potential fluctuations acting on the solute sites originating from the solvent fluctuations were obtained by calculating the derivative of the solute-solvent radial distribution function analytically, and these were utilized to estimate the spectral bandwidths. The contribution from the solute vibrations was also examined. As a result, a blue shift of 1998 with bandwidth of 2987 cm−1 was obtained for the nπ* transition. The ππ* transition, on the other hand, showed a redshift of 1598 with the bandwidth of 5474 cm−1. The solvent fluctuation effect contributes to the bandwidths by 617 and 137 cm−1 for the nπ* and ππ* transition, respectively. We further analyzed the simulated absorption band shapes using effective charges on the atoms and the charge response kernel calculated for each state. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478216
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  • 7
    Electronic Resource
    Electronic Resource
    An ab initio analysis of medium perturbation on molecular polarizabilities (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 11987-11998 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of medium perturbation on the polarizabilities of solute molecules in condensed environment are evaluated and analyzed. Some solutes, including Ne, Ar, CH4, Cl−, and H2O, in liquid water and argon were treated employing a supermolecule approach with Monte Carlo simulations and ab initio molecular orbital calculations explicitly considering the solvent molecules. Dielectric solute–solvent interaction was calibrated to derive the intrinsic polarizabilities of solutes. The results revealed a general tendency of decrease in the polarizabilities in solutions from the vacuum values, as much as 13%–18% for neutral solute species and 37% for Cl− in water. The tendency was moderate in liquid argon, 1%–9% reduction for neutral species and 18% for Cl−. About a half of the reduction was attributed to the solute–solvent exchange interaction. Those results are not renormalized with the medium polarization, and thus suitable to model the intermolecular interactions in liquids. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479167
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  • 8
    Electronic Resource
    Electronic Resource
    Time dependent diffusion coefficient and the transient dynamics of diffusion controlled bimolecular reactions in liquids: A mode coupling theory analysis (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 8643-8652 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: As the transient dynamics of many bimolecular reactions occur on ultrafast time scales, this dynamics may not be described accurately by using the standard time independent diffusion coefficient. On the other hand, the full phase space based descriptions are often too complex and cumbersome. Since the key step in many bimolecular reactions is still the mutual diffusion of the two reacting species in the real space, it makes sense to look for a formalism which will include the effects of inertial motion within a diffusion equation based approach. Such a description is presented in this article. The time-dependent diffusion coefficient of a solute molecule in Lennard-Jones liquid is calculated and analyzed on the basis of the mode coupling theory. Not only the usual asymptotic diffusion coefficient, but also the transient diffusion dynamics shows a rich variety with varying curvature of the potential, solute size, or solute interaction strength. The effect of the nascent diffusion on diffusion-influenced bimolecular reaction is examined using the generalized Smoluchowski equation. It is found that there are significant differences in the dynamics from the results obtained with time independent diffusion. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478772
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  • 9
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 6809-6818 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The present study involves two themes. The first is to incorporate the charge response kernel (∂Qa/∂Vb) into the molecular dynamics simulation, where Qa denotes the partial charge at the site a and Vb the electrostatic potential at the site b. The response kernel was ab initio calculated in our previous study [A. Morita and S. Kato, J. Am. Chem. Soc. 119, 4021 (1997)], and it provides a useful way to describe the polarization effect in solution, with several advantages discussed in Sec. I. The second theme is to elucidate the anomalously slow diffusion of some aromatic radicals using the above procedure. It demonstrated that the difference in the polarization effect of pyrazinyl radical (product of hydrogen abstraction) and pyrazine (parent) manifests itself in the diffusion coefficients. The analysis of the frictional force revealed the different dynamics of diffusion. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476096
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  • 10
    Electronic Resource
    Electronic Resource
    RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution (1999)
    Springer
    Theoretical chemistry accounts 102 (1999), S. 165-169 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Menshutkin reaction ; Solvation effect ; RISM-SCF
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The free-energy profile for the Menshutkin-type reaction NH3 + CH3Cl → NH3CH3 + + Cl− in aqueous solution is studied using the RISM-SCF method. The effect of electron correlation on the free-energy profile is estimated by the RISM-MP2 method at the HF optimized geometries along the reaction coordinate. Solvation was found to have a large influence on the vibrational frequencies at the reactant, transition state and product; these vibrational frequencies are utilized to calculate the zero-point energy correction of the free-energy profile. The computed barrier height and reaction exothermicity are in reasonable agreement with those of experiment and previous calculations. The change of solvation structure along the reaction path is represented by radial distribution functions between solute-solvent atomic sites. The mechanisms of the reaction are discussed from the view points of solute electronic and solvation structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050487
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