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  • 1
    Digitale Medien
    Digitale Medien
    Spectroscopy and photodissociation dynamics of a two-chromophore system: Raman scattering as a probe of nonadiabatic electronic coupling (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 6129-6141 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100169a017
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  • 2
    Digitale Medien
    Digitale Medien
    C˜→A˜ emission in H2O following two-photon excitation: Dissociation dynamics in the A˜ state for different initial states (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6536-6543 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: C˜→A˜ emission spectra of the water molecule have been observed following two-photon excitation to various vibrational levels of the C˜(1B1) electronic state. Photodissociation dynamics on the A˜(1B1) state potential energy surface were probed through the C˜→A˜ emission spectra. The different spectra correspond to photodissociation trajectories in the A˜ state starting with a variety of initial conditions. Time-dependent quantum mechanical simulations of the emission spectra show good agreement with the experimental data and provide further insight into the dissociation dynamics on the A˜ state surface.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.461523
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  • 3
    Digitale Medien
    Digitale Medien
    Generalized Brownian dynamics. III. Vibrational relaxation of heteronuclear diatomics in rare gases (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5586-5591 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A simple, classical stochastic model has been developed to study the vibrational energy relaxation of heteronuclear diatomic molecules in simple monatomic liquids. This work is an extension of an earlier study on homonuclear diatomic molecules [D. E. Smith and C. B. Harris, J. Chem. Phys. 92, 1312 (1990)]. The model is based on the generalized Langevin equation for generalized Brownian dynamics. The memory function of each atom in the diatomic is determined directly from classical molecular dynamics simulations in the solvent of interest and then scaled by a screening factor. The memory function is modeled using an autoregressive technique, which provides efficient evaluation of the friction integral. The effect of screening is accounted using a simple model based on the equilibrium structure of the diatomic in the Lennard-Jones solvent, which is shown to provide very reasonable results. The model developed is applied to simulate the vibrational relaxation of iodine chloride, ICl, in its ground electronic state in liquid xenon. Good agreement is found between the stochastic and molecular dynamics simulations. This is encouraging considering the fact that the stochastic technique is computationally more efficient and has been generalized from homonuclear to heteronuclear diatomics. It also indicates that the underlying assumptions, such as the linear response approximation, are valid in the present stochastic model.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.460494
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  • 4
    Digitale Medien
    Digitale Medien
    Comment on: "Quantum scattering via the S-matrix version of the Kohn variational principle'' (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4454-4454 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Rescigno and Schneider(ref.2), have suggested a simplification in the S−matrix version of Kohn variational method. It is pointed out that their idea works not only for electron−atom/molecule scattering, but also for heavy particle reactive scattering. Applications to atomic hydrogen and fluorine reactions with molecular hydrogen are considered.(AIP)
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454784
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  • 5
    Digitale Medien
    Digitale Medien
    Photodissociation dynamics of Mn2(CO)10 in solution on ultrafast time scales (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4024-4032 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A study of the photodissociation dynamics of Mn2(CO)10 and the vibrational relaxation of its subsequent photoproducts in solutions has been carried out using picosecond time-resolved laser techniques. The molecule predissociates in less than 2–3 ps after excitation with a 295 nm photon. Two dissociation channels are open for this excitation wavelength, namely, the Mn–Mn bond breaking and the Mn–CO bond breaking, generating internally hot ⋅Mn(CO)5 and Mn2(CO)9, respectively. These two species have a different absorption spectrum in the visible region and are probed independently by varying the probe laser wavelength. The vibrational relaxation of these nascent photoproducts is observed for the first time. In cyclohexane the vibrationally hot Mn2(CO)9 reaches thermal equilibrium with the solvent through two distinct decay channels with time constants of 15 and 170 ps, respectively. The vibrationally cold Mn2(CO)9 then persists for many nanoseconds. The vibrational relaxation is found to be faster in the 2-propanol solution with time constants of 10 and 145 ps. On the other hand, the ⋅Mn(CO)5 species cools down in less than 10 ps and then exists in the solution for many nanoseconds as well. This result indicates that energy transfer from the internally hot ⋅Mn(CO)5 species to the solvent is much faster than from Mn2(CO)9. Comparison is made with Cr(CO)5 in similar solvents.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.460757
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  • 6
    Digitale Medien
    Digitale Medien
    High-lying rovibrational states of floppy X3 triatomics by a new D3h symmetry adapted method: Application to the H+3 molecule (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 3707-3713 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A new D3h symmetry adapted approach to accurate calculation of high-lying rovibrational (J〉0) states of floppy X3 triatomic molecules is presented, extending our recent work on J=0 bound states of D3h triatomics [Z. Bacic and J. Z. H. Zhang, Chem. Phys. Lett. 184, 513 (1991)]. Three sets of Jacobi coordinates are employed, allowing construction of basis sets with full S3 permutation symmetry of the three identical nuclei. Inclusion of S3 symmetry reduces substantially the size of the final matrix eigenvalue problem and the computational effort involved. It also assures unambiguous, correct symmetry assignment of the calculated rovibrational levels. Our method is especially suitable for rotating D3h molecules with strongly coupled large amplitude motions of the three atoms. An efficient quasiadiabatic diagonalization and truncation scheme is incorporated into our methodology. Application to H+3 for J=1 produced the total of 426 well converged, symmetry assigned states up to ∼24 000 cm−1 above the ground state, far more than in any previous calculation for rotating H+3.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.461925
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  • 7
    Digitale Medien
    Digitale Medien
    A full electron LMTO-ASA study of electronic band structure and magnetic properties for RFe11TiNx (R=Y, Nd, Sm; x=0,1) : The 6th joint magnetism and magnetic materials (MMM)−intermag conference (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 6751-6753 
    Details
    ISSN: 1089-7550
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: The band structure and magnetic properties are studied for RFe11TiNx (R=Y, Nd, Sm; x=0,1) rare-earth iron intermetallic compounds using the linear muffin tin orbital with the atomic sphere approximation (LMTO-ASA) method. In order to elucidate the role played by the rare-earth atoms in these compounds, a full electron calculation is performed using a semirelativistic spin-polarized LMTO-ASA method in the local spin density approximation (LSDA) regime. The 4f electrons of the rare-earth atoms are considered to be valence electrons in the self-consistent calculations. For NdFe11TiN, a calculation in which the 4f electrons are treated as core-frozen states is also performed, and is compared with the full electron calculation. The effects of N atoms in these compounds are also discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.358151
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  • 8
    Digitale Medien
    Digitale Medien
    Femtosecond studies of interfacial electron-hole recombination in aqueous CdS colloids (1994)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 64 (1994), S. 1989-1991 
    Details
    ISSN: 1077-3118
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: We report the measurements of the electron-hole recombination rate in aqueous CdS colloids on the femtosecond time scale. A fast 2-ps decay and a slower 45-ps decay have been observed, and the decay dynamics are found to be very sensitive to the excitation laser intensity. Geminate electron-hole recombination, responsible for the 45-ps decay, dominates the decay process at low excitation intensities, while nongeminate recombination, accounting for the 2-ps decay, becomes more important at high excitation intensities.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.111986
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  • 9
    Digitale Medien
    Digitale Medien
    Ultrafast electron dynamics at the liquid–metal interface: Femtosecond studies using surface plasmons in aqueous silver colloid (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3860-3866 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We report direct femtosecond measurements of the dynamics of photoinduced electrons at the liquid–metal interface produced by exciting the surface plasmon band of aqueous silver colloidal particles. The electron plasma resonance created initially dephases into individually excited electrons in less than 150 fs. This is followed by a large component, fast exponential decay with a time constant of 2 ps, which is attributed to electronic energy relaxation through electron–phonon coupling. A slower 40 ps decay is also observed and attributed to subsequent cooling of the excited phonons due to phonon–solvent interaction. The decay dynamics, especially the 2 ps decay, are relatively insensitive to the solvent environment, indicating that the early time decay is dominated by the properties of the silver particles. The solvent molecules play an important role in the phonon cooling process following the electronic energy relaxation. The results show that the majority of the electrons created through photoexcitation of the plasmon band decay in less than 50 ps. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.468545
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  • 10
    Digitale Medien
    Digitale Medien
    Femtosecond studies of interparticle electron transfer in a coupled CdS–TiO2 colloidal system (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6222-6225 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We report the direct femtosecond measurements of the electron transfer process from CdS to TiO2 particles in a coupled colloidal system. The electrons initially created in the conduction band and quickly trapped at the liquid–solid interface in aqueous CdS colloids are found to be transferred to the colloidal TiO2 particles with a time constant of 2 ps, resulting in significantly slower electron–hole recombination. These coupled semiconductor colloids provide a potentially useful system for achieving efficient charge separation, which is important for many chemical reactions involving heterogeneous electron transfer.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.468376
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