ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 11
    Electronic Resource
    Electronic Resource
    Model calculations of electronic excitation of Li adsorbed on LiF(001) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 801-805 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An efficient method to solve the three-dimensional Schrödinger equation of an adsorbed atom on a rigid corrugated surface is presented. Formulas for calculating the Franck–Condon coefficients on two potential surfaces are given. Numerical results are obtained for a model of Li adsorbed on the LiF(001) surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460298
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 12
    Electronic Resource
    Electronic Resource
    A movable basis method to calculate vibrational energies of molecules (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1774-1784 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new basis-set representation of the vibration/rotation eigenfunctions of triatomic molecules in mass-scaled Jacobi coordinates is presented. The basis is a nondirect product, consisting of radial basis functions in which the centers and "shapes'' are functions of the angular variable. The functional dependence of these parameters is arbitrary, thus giving the method the ability to move the radial basis anywhere in the angular space. This results in a basis with the potential to describe considerable coordinate–coordinate correlation. The advantage of this is noted in the context of a new formulation of self-consistent field theory, in which a single product function of the above type is variationally optimized. A simple version of the theory, in which only one basis is movable, is applied to two model potentials representing isomerization. The convergence properties are shown to be dramatically better than those using a conventional direct-product basis, especially for delocalized states, and for the model potential with large curvature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459104
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 13
    Electronic Resource
    Electronic Resource
    Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherical, and experimental results (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1677-1686 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reduced dimensionality (RD) cumulative reaction probabilities (CRPs) are reported for the Cl+HCl→ClH+Cl reaction using two semiempirical extended London–Eyring–Polanyi–Sato potential energy surfaces. Comparison is made with CRPs from centrifugal-sudden distorted wave (CSDW) calculations, and with accurate coupled channel hyperspherical (CCH) CRPs for total angular momentum quantum number J=0. Rotational and bending energy-shift approximations are applied to the CCH CRPs for J=0 to obtain approximate CRPs for J〉0. A test of this approximation is made using CSDW partial wave CRPs. New expressions for the thermal rate coefficient are derived using these approximations. The rate coefficients calculated from RD and energy-shifted CCH CRPs are in excellent agreement with each other. They also agree well with the CSDW and experimental rate coefficients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458049
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 14
    Electronic Resource
    Electronic Resource
    A method to constrain vibrational energy in quasiclassical trajectory calculations (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2859-2862 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper, we present a general method to constrain the classical energy of a vibrational mode to be greater than a specifled amount. In particular, zero-point energy constraints can be applied with this method to (zero-order) vibrational modes of a polyatomic system or complex. A demonstration of the method is made for a model two-mode Henon–Heiles Hamiltonian.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456955
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 15
    Electronic Resource
    Electronic Resource
    Investigations of transformed mass-scaled Jacobi coordinates for vibrations of polyatomic molecules with application to H2O (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2708-2713 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an investigation of orthogonal transformations of Delves coordinates, i.e., mass-scaled Jacobi coordinates, in applications to polyatomic molecule vibrations. First, we show for triatomic molecules with a stationary point of C2v symmetry that these coordinates can be transformed exactly to yield normal coordinates in the small displacement limit. A partial transformation to normal coordinates is also given for tetraatomic molecules with C2v symmetry. Second, we show that this transformation can be used to optimize a set of coordinates for use in variational calculations of vibrations of polyatomic molecules, and demonstrate its utility in variational calculations of vibrational energies for H2O.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455918
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 16
    Electronic Resource
    Electronic Resource
    Application of adiabatic switching to vibrational energies of three-dimensional HCO, H2O, and H2CO (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 3124-3130 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Semiclassical vibrational energies are calculated for nonrotating, three-dimensional HCO, H2O, and H2CO by the adiabatic switching method. For HCO and H2O the Hamiltonian is given in a body-fixed frame in terms of Jacobi coordinates. Several zero-order Hamiltonians for adiabatic switching to the full Hamiltonian are considered. The simple, "obvious'' choices do not yield stable results; however, a nonseparable zero-order Hamiltonian, which can be transformed to a simple normal form, does give stable results. Semiclassical quantization is done with the transformed zero-order Hamiltonian, initial conditions are obtained in terms of the Jacobi coordinates, and adiabatic switching is done in these coordinates. The Watson Hamiltonian is used for H2CO in a straightforward fashion. In all cases, the semiclassical energies are in good agreement with quantum mechanical results, and for H2O in excellent agreement with other semiclassical results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454969
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 17
    Electronic Resource
    Electronic Resource
    Self-consistent field investigation of vibrations of atomic adsorbates (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2363-2369 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vibrational self-consistent field method is presented and applied to a study of the coupling between an atomic adsorbate and a corrugated surface. A dispersion in the adsorbate vibrational energies results from this coupling and for an infrared transition this dispersion results in a linewidth in an IR spectrum. A model calculation considering a linear corrugated surface and parameters for H–LiF (001) yields a maximum dispersion of between 1 and 6 cm−1 depending on the surface state, with the largest dispersion occurring for surface states with energies which are roughly equal to the barrier height separating adsorbate binding sites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453721
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 18
    Electronic Resource
    Electronic Resource
    Classical energy transfer in forced oscillator models of inelastic scattering (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6618-6622 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A compact formalism is presented to solve the classical equations of motion for a general linearly driven parametric oscillator. It is shown that quantum transition probabilities obtained from an operator algebraic technique can be expressed in terms of classical energy transfers. The success and limitations of the DECENT method for vibration–translation energy transfer in molecular collisions is discussed and illustrated numerically in a simple model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453446
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 19
    Electronic Resource
    Electronic Resource
    Reaction dynamics for O(3P)+HD. V. Reduced dimensionality quantum and quasiclassical reaction probabilities and rate constants with an adiabatic incorporation of the bending motion (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 1967-1975 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reduced dimensionality exact quantum and quasiclassical reaction probabilities and rate constants are presented for the O(3P)+HD(ν=0,1)→OH+D and OD+H reactions. The effective potential energy surface used is the ab initio collinear MODPOLCI surface with the ground state adiabatic bending energy added in, as in the previous paper in this series. The rate constants are compared with the recent experiments of Gordon et al.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452147
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 20
    Electronic Resource
    Electronic Resource
    Reaction dynamics for O(3P)+H2, D2, and HD. VI. Comparison of TST and reduced dimensionality quantum and quasiclassical isotope effects with experiment (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 1976-1981 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reduced dimensionality exact quantum and quasiclassical trajectory isotope effects are presented for the O(3P)+H2, D2, and HD reactions. Two potential energy surfaces are used: the ab initio MODPOLCI and the semiempirical LEPS surfaces studied in previous papers in this series. Isotope effects are also calculated by conventional transition state theory with a Wigner tunneling correction. All the calculated results are compared to recent experimental measurements of the isotope effects. The measured values show that H atom abstraction is essentially the same from HH or HD, as is the D atom abstraction from either DD or DH. Only the reduced dimensionality quantum calculations on the MODPOLCI surface are in agreement with these results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452148
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...