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  • 1
    Digitale Medien
    Digitale Medien
    Vibration–rotation interactions and ring-puckering potential function in trimethylene sulphone (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 678-684 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The microwave spectrum of trimethylene sulphone has been studied in the ground and five vibrational excited states of the ring-puckering vibration. Very large deviations from the rigid rotor behavior were observed for the lowest pair of states. These perturbations resulted from a strong Coriolis coupling between them and have been analyzed using a reduced axis system Hamiltonian. The energy separation between the v=0 and v=1 levels has been determined from this analysis to be of 0.9106±0.0004 cm−1. Small deviations from rigid rotor spectrum were observed for the v=2 to v=5 ring-puckering states that were found to fit semirigid rotor theory where the quartic centrifugal distortion constants account for the vibration–rotation interaction effects. From the variation of the rotational constants and the vibrational separation between v=0 and v=1 states, a reduced ring-puckering potential function has been determined to be V(X)=6.62(X4−9.22X2), which gives a barrier to the planar configuration of 140±35 cm−1. With this potential function the vibration–rotation interaction effects observed for states v=2 to v=5 have been interpreted. Considerations about the ring conformation and the dynamics of the ring-puckering motion have also been made. The μa component of the electric dipole moment has been determined to be 4.8 D.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455189
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  • 2
    Digitale Medien
    Digitale Medien
    Molecular integrals with Slater basis. II. Fast computational algorithms (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4213-4222 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456800
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  • 3
    Digitale Medien
    Digitale Medien
    Molecular integrals with Slater basis. I. General approach (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4204-4212 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A method for the calculation of many-center integrals involving Slater-type orbitals (STOs) is reported. The method is based on the separation of the short- and long-range terms of the potentials generated by charge distributions. The calculation of three-center nuclear attraction integrals and many-center electron repulsion integrals, when the short-range contributions are negligible, is formulated in terms of multipolar moments of charge distributions. Recurrence relations for obtaining the multipolar moments, which enable us to reduce their calculations to the evaluation of some basic integrals, are reported.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456799
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  • 4
    Digitale Medien
    Digitale Medien
    Comment on the interpretation of the spectral functions {aj,k(z)} in dual Lanczos transformation theory (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7611-7612 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We comment on the interpretation of the spectral functions {aj,k(z)} [J. Chem. Phys. 88, 1837 (1988)] appearing in dual Lanczos transformation theory. It is shown that these functions are not, in general, equivalent to the Laplace transforms of the matrix elements of the system propagator in the dual Lanczos representation. In fact, we show that these functions may be used to construct the Laplace transforms by performing a suitable contour integration. New and useful expressions for the Laplace transforms are obtained, which reveal that they differ from the spectral functions {aj,k(z)} by an analytic piece that is unimportant for time evolution computations but it is of critical importance in spectral density computations. The utility of our results is illustrated by constructing the appropriately corrected expressions for the Fourier–Laplace transforms of the elements of the correlation matrices associated with first and second moment coordinate and momentum fluctuations for the Brownian harmonic oscillator [J. Chem. Phys. 88, 1854 (1988)].
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456199
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  • 5
    Digitale Medien
    Digitale Medien
    Rovibrational intensities for the Δv=1 bands of the X 3Σ− NH radical: Experiment and theory (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 641-649 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The vibrational transition dipole moment for the highly reactive radical species, NH, in its ground electronic state is obtained via the Herman–Wallis effect manifest in emission spectra produced in a plasma reactor. The results of these experiments on the five lowest Δv=1 bands, are in good agreement with high quality ab initio calculations of the electric dipole moment function.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456143
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  • 6
    Digitale Medien
    Digitale Medien
    Hypervirial theorem and parameter differentiation: Closed formulation for harmonic oscillator integrals (1987)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 28 (1987), S. 1032-1035 
    Details
    ISSN: 1089-7658
    Quelle: AIP Digital Archive
    Thema: Mathematik , Physik
    Notizen: A simple method has been developed to generate a closed formula for the calculation of matrix elements of arbitrary functions f(x) in the representation of the harmonic oscillator. The proposed algebraic procedure is based on the combined use of the hypervirial theorem with and without the second quantization formalism along with the parameter differentiation technique. The closed formula thus obtained is given in terms of a sum involving the jth derivative of f(x) evaluated at zero.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.527543
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  • 7
    Digitale Medien
    Digitale Medien
    Symmetries of linear systems of second-order ordinary differential equations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 29 (1988), S. 1097-1105 
    Details
    ISSN: 1089-7658
    Quelle: AIP Digital Archive
    Thema: Mathematik , Physik
    Notizen: In this paper, several problems concerning the Lie algebra structure of symmetries and variational symmetries of a general linear system of second-order ordinary differential equations are studied. In particular, a necessary and sufficient condition is obtained, in terms of the coefficients of the system, for the system's symmetry algebra to be of maximal dimension (i.e., n2+4n+3) and isomorphic to sl(n+2,R), the well-known symmetry algebra of the free-particle equation x‘=0. When this condition is satisfied, it is proved that the system is Lagrangian and that its variational symmetry algebra is isomorphic to a fixed, (n2+3n+6)/2- dimensional Lie algebra, whose structure (Levi–Mal'cev decomposition and realization by means of a matrix algebra) is determined. For the particular case of isotropic systems (which includes, as far as is known, all the examples treated in the literature), explicit formulas for the generators of both the symmetry algebra and the variational symmetry algebra are obtained.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.527948
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  • 8
    Digitale Medien
    Digitale Medien
    Photoluminescence spectra of shallow acceptors in GaAs-(Ga,Al)As quantum wells (1989)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 55 (1989), S. 2751-2753 
    Details
    ISSN: 1077-3118
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: A theoretical study of the photoluminescence spectra associated with shallow acceptors in a GaAs-(Ga,Al)As quantum well is performed. It is shown that an analysis of the acceptor-photoluminescence line shape could allow an experimental determination of the quasi-Fermi energy level of the conduction-subband-electron gas as well as of the on-edge acceptor binding energy.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.101943
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  • 9
    Digitale Medien
    Digitale Medien
    Lattice site location of europium in LiNbO3 by Rutherford backscattering channeling experiments (1989)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 55 (1989), S. 120-121 
    Details
    ISSN: 1077-3118
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: The lattice location of Eu3+ in LiNbO3 single crystals has been investigated by Rutherford backscattering channeling techniques. It has been concluded that Eu3+ lies partly at the Nb (64%) and Li (36%) sites but not at the intrinsic vacant site.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.102395
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  • 10
    Digitale Medien
    Digitale Medien
    Two-dimensional exciton transport in GaAs/GaAlAs quantum wells (1988)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 53 (1988), S. 1937-1939 
    Details
    ISSN: 1077-3118
    Quelle: AIP Digital Archive
    Thema: Physik
    Notizen: Using microstructured masks and picosecond spectroscopy we have investigated the lateral expansion of two-dimensional excitons in GaAs/GaAlAs quantum wells with very high spatial resolution (∼0.1 μm). The exciton motion can be described by an isothermal diffusion which strongly depends on the well width. The increase of the excitonic diffusivity with increasing well width observed experimentally is attributed to the decrease of the interface roughness scattering probability.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.100328
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