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  • 1
    Electronic Resource
    Electronic Resource
    Thermal reduction of activation energy of tricyclohexylphosphine on a rhodium crystal surface (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 9513-9518 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The activation energy of desorption of molecules adsorbed on crystal surfaces is defined by the interaction potential. This potential is reduced for finite temperature because of phonon excitations of the crystal surface. Moreover, rotations of molecules relative to the crystal surface contribute to the thermal reduction of the activation energy. As an application we consider organic phosphines on a rhodium surface. We interpolate the interaction by the Morse potential with parameters fitted to data obtained by density functional theory. The theoretical results are compared to temperature-programmed desorption experiments of tricyclohexylphosphine adsorbates on the rhodium crystal surface. The activation energy of desorption of the monolayers are calculated from temperature programmed desorption studies using the Redhead equation. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1389277
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  • 2
    Electronic Resource
    Electronic Resource
    Electron nuclear dynamics for a zig–zag chain of nitrogen atoms (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3269-3280 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the nitrogen zig–zag chain with two atoms per unit cell within the electron nuclear dynamics (END) formalism. This amounts to an approximate solution of the time-dependent Schrödinger equation for all the particles in the system. In the present approximation the nuclei are treated classically. The time dependence of the electronic motion is brought in through time-dependent linear combinations of fixed Bloch sums. This implies that the immediate mutual interaction between electronic and nuclear motion is taken into account. We investigate in particular the long-range terms of the interaction so as to arrive at convergent lattice sums. Before going to the general case when electronic and nuclear motion is coupled, we investigate the special cases of END traditional lattice dynamics and the random phase approximation (RPA) for the electrons. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468638
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  • 3
    Electronic Resource
    Electronic Resource
    Symmetric orthogonalisation in momentum space: A numerical study (1993)
    Springer
    Theoretical chemistry accounts 84 (1993), S. 475-487 
    Details
    ISSN: 1432-2234
    Keywords: Symmetric orthogonalisation ; Momentum space
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Symmetric orthogonalisation is favourable to perform in momentum space, as this article will show. We have used a model of a body centered cubic lattice with 1s- and 2s-Slater orbitals centered at each atom site. Computer programs have been written to calculate the eigenvalues of the overlap matrix which play an important role in constructing symmetrically orthogonalised wavefunctions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01126611
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  • 4
    Electronic Resource
    Electronic Resource
    End (electron nuclear dynamics) with the hydrogen molecule used as a model problem (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 333-351 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of electron nuclear dynamics (END) developed by Öhrn and Deumens has been applied to the coupling of electronic structure and vibrational motion in the hydrogen molecule with the aim of elucidating and illustrating the characteristic features of this method. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500503
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  • 5
    Electronic Resource
    Electronic Resource
    Influence of silicon atoms on the π-conjugation in electroluminescent polymersTo the memory of Jean-Louis Calais, teacher and friend. (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 437-440 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of the valence effective Hamiltonian (VEH) method, we calculated the electronic structure for a polymer containing poly(para-phenylene vinylene) (PPV) and dimethoxy-poly(para-phenylene) (PPP) units as well as silicon atoms used as spacers. The equilibrium geometry was obtained by an AM1 calculation. We obtained a band gap of 3.2 eV, which corresponds to emittance in the blue part of the spectrum. This polymer is used as the active layer in light-emitting diodes. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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