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  • 1
    Electronic Resource
    Electronic Resource
    Semiempirical calculations on the changes of geometrical and vibrational structures on ionization (1978)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 82 (1978), S. 2115-2120 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100508a012
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio molecular orbital study on the formic acid dimer (1984)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 88 (1984), S. 1330-1334 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j150651a019
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  • 3
    Electronic Resource
    Electronic Resource
    Observation of low-lying electronic states of carbon dioxide dimer [(CO2)2+] by using photoelectron-photoion coincidence measurements (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 2313-2316 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100369a022
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  • 4
    Electronic Resource
    Electronic Resource
    Dielectric relaxation dynamics of water and methanol solutions associated with the ionization of N,N-dimethylaniline: Theoretical analyses (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5966-5982 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The solvation dynamics associated with the ionization of N,N-dimethylaniline (DMA) in water and methanol solutions has been studied theoretically. Potential energy surfaces of DMA and DMA+ were computed by ab initio molecular orbital (MO) methods. Intermolecular pair potential functions between DMA and H2O were developed with the aid of the electron distributions of DMA and H2O and the results of MO calculations for the DMA–H2O system. Potential functions between DMA and MeOH were also determined empirically using the parameters for DMA–H2O interaction. Equilibrium and nonequilibrium molecular dynamics calculations were carried out for the DMA–water and DMA–methanol solutions. The simulation results were analyzed comparing two solvents in order to obtain a realistic molecular model for the solvation dynamics of DMA in polar solvents. The solvation coordinate was defined by the potential energy difference between neutral and cation states and free energy curves along it were constructed using the umbrella sampling method. They were found to be well described by parabolas and nonlinear effects such as the dielectric saturation were not observed. The fluctuation–dissipation relation was also examined. It was found that the present systems follow the linear response to a reasonable approximation. In order to provide a kinematic foundation for the choice of the solvation coordinate, the generalized Langevin equation (GLE) for the motion along the solvation coordinate is derived utilizing the reaction path model originally developed to describe photochemical processes in the gas phase. The mechanism of the dielectric relaxation dynamics was discussed on the basis of the quantities in the GLE deduced from the molecular dynamics (MD) calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461618
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  • 5
    Electronic Resource
    Electronic Resource
    A theoretical study on the mechanism of charge transfer state formation of 4-(N,N-dimethylamino)benzonitrile in an aqueous solution (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7241-7257 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mechanism of charge transfer (CT) state formation of excited state 4-(N,N-dimethylamino)benzonitrile (DMABN) in an aqueous solution has been studied theoretically. Ab initio configuration interaction (CI) calculations were carried out for the potential energy surfaces of ground and excited state DMABN. The potential surface of second excited S2 state was represented by a superposition of three diabatic states, one is of the ion pair type and the other two of the neutral ones, to facilitate the calculations in a polar solution. The intermolecular pair potentials between DMABN and H2O were developed with the aid of electron distributions in DMABN obtained from ab initio calculations. These potential functions were applied to determine the geometries of DMABN–H2O complex and the results were compared with the available experimental data. Monte Carlo simulation calculations were further performed for the aqueous solution of DMABN. The potentials of mean force for the torsional angle of dimethylamino group revealed that the S2 state potential profile is remarkably altered due to the solvation and the twisted intramolecular CT state becomes a stable point on the surface while this point corresponds to the top of potential barrier in the gas phase. The origin of broad emission band at a longer wavelength region observed in the experiments were discussed on the basis of present calculations. In order to elucidate the mechanism of CT state formation, the reaction free energy surfaces were constructed as the function of solvation coordinate and amino torsional angle. The results obtained here were that: (a) the shape of free energy curve of S2 state is far from a parabolic form along the solvation coordinate while the S1 state curve is nearly parabolic; and (b) the torsional coordinate is required to undergo a deformation to reach the transition state region of CT state formation reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458210
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  • 6
    Electronic Resource
    Electronic Resource
    A theoretical study on the mechanism of internal conversion of S1 benzene (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3045-3056 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mechanism of internal conversion of S1 benzene has been studied theoretically. The MCSCF and MCSCF-CI methods were employed to calculate the potential energy surfaces of ground and excited states. It was found that the S1 potential surface crosses with the ground state surface near the saddle point of the benzene–prefulvene isomerization reaction. A simple theoretical model, based on the reaction path concept and the calculated potential surface characteristics, was used to calculate the rate of internal conversion as a function of excess vibrational energy of S1 benzene. The results obtained were that: (a) the internal conversion occurs through the tunneling mechanism at a low excess energy range, E〈3700 cm−1; and that (b) both the surface hopping transition and the reaction to prefulvene are accessible at a high energy range, E〉3700 cm−1. A new theoretical explanation for the channel three decay was proposed on the basis of the results of present calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454731
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  • 7
    Electronic Resource
    Electronic Resource
    A spectroscopic and theoretical analysis of the internal rotation bands appearing in the S1–S0 transition of phenylsilane (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 800-809 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The laser-induced fluorescence excitation spectra of phenylsilane near the 0–0 transition have been observed and analyzed in terms of the torsional (internal rotational) motion of the silyl group. The rotational constants of phenylsilane in the excited state were also determined. The high-resolution spectrum of the 0–0 band shows a unique profile, which consists of an ordinary b-type profile and a central peak. The rotational contour analysis showed that the band consists of two overlapping torsional bands of a b-type transition. From the analysis including the rotational structure of the torsional bands, the potential barrier was determined to be 45.0 cm−1, which is much higher than that of toluene (27.0 cm−1). The large difference in the barrier height between toluene and phenylsilane reflects a difference in the electronically excited states of these compounds. An ab initio molecular orbital calculation was carried out to get an insight into the nature of the electronically excited phenylsilane. The calculated structures in both the S1 and S0 states are in good agreement with the observed ones. The interaction between the silyl group and the π system turned out to be due to hyperconjugation with the Si–H antibonding orbital, and the interaction with vacant d-orbitals of the Si atom is not significant.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465343
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  • 8
    Electronic Resource
    Electronic Resource
    The spin–orbit effect on potential surfaces of NO2 photodissociation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 8805-8815 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy surfaces for photodissociation reaction NO2→NO(2Π)+O(3P) have been studied by ab initio calculations. The effect of spin–orbit interaction on the potential surface features was studied near the product region. All the 12 potential surfaces asymptotically correlated to the NO(2Π)+O(3P) limit were obtained by the state-averaged complete-active-space-self-consistent-field (CASSCF) method. The adiabatic potential surfaces including the spin–orbit interaction were constructed using the full Breit–Pauli Hamiltonian. It was found that the lowest two states are attractive, while all the other states are repulsive. Assuming that NO2 undergoes the photodissociation on the ground state surface, we obtained the bending-rotation energy levels along the dissociation coordinate, and the transition state for each bending level was determined. The potential barriers for the vibrationally adiabatic energy curves were consistent with the recent experiments. Using a simplified model based on the infinite order sudden approximation (IOSA) and the Franck–Condon approximation, the product fine structure distribution was estimated, which is in good agreement with the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465601
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  • 9
    Electronic Resource
    Electronic Resource
    An ab initio study of the internal conversion rate from the first singlet excited state to the ground state in formaldehyde (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 5927-5938 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The nonradiative transition rates from the single vibronic levels of the first singlet excited state to the ground state were estimated using a time-dependent method based on Fermi's golden rule. In the present method, the initial wave packet is constructed with the use of the nonadiabatic coupling matrix elements calculated by ab initio molecular orbital method. The wave packet dynamics calculation is carried out using the reaction path Hamiltonian. The vibrational relaxation on the ground state surface is treated by introducing the effective Hamiltonian. The parameters required to construct these Hamiltonians were obtained with the complete active space self-consistent field wave function and the electronic matrix elements of nonadiabatic coupling between the ground and first singlet excited states were calculated with the state-averaged complete active space self-consistent field wave function analytically. The calculated rate constants were in good agreement with the experimental ones. It is found that vibrational relaxation in the ground electronic state is an important factor in obtaining the nonradiative transition rate constants. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472433
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  • 10
    Electronic Resource
    Electronic Resource
    Ab initio study of m-benzoquinodimethane (1983)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 105 (1983), S. 1791-1795 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00345a018
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