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  • 2000-2004  (7)
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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3081-3087 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work, we present a generalized version of the semirigid vibrating rotor target (SVRT) model by including additional vibrational modes explicitly in the SVRT Hamiltonian. The inclusion of additional vibrational modes eliminates the uncertainty of fixing certain geometries of the target molecule as required in the basic SVRT model. This generalized SVRT (GSVRT) model was employed to study the benchmark reaction H+CH4 by including the umbrella mode of CH4. Influence of the umbrella mode of the reagent on reactivity is investigated. It is concluded that the inclusion of the umbrella vibrational mode of CH4 has only a small effect on the reaction from the ground state of the reagent, and essentially no effect from the excited C–H stretching vibrational state of the reagent. However, the initial excitation of the umbrella mode does give a sizable enhancement of reaction and reduces the reaction barrier by about 1.1 kcal/mol. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 6497-6504 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work, we employ the semirigid vibrating rotor target (SVRT) model to study the influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH4(v,j,K,n). The excitation of the pseudo H–CH3 stretching vibration of the SVRT model gives significant enhancement of reaction probability, consistent with the later position of the reaction barrier on the potential energy surface. The vibrationally thermal-averaged rate constant is much larger than the rate constant of the ground vibrational state. Detailed study of the influence of initial rotational states on reaction probability shows strong steric effect. The reaction probability is directly correlated with the angular distribution of the initial wave function determined by different angular momentum relationships among three vectors j, R, and r. The steric effect of polyatomic reactions, treated by the SVRT model, is more complex and richer than theoretical calculations involving linear molecular models. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1802-1806 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The SVRT (semirigid vibrating rotor target) model is applied to study the reaction of H+CH4→CH3+H2 using time-dependent wave packet (TDWP) method. Applying the basic SVRT model, reliable quantum dynamics calculation for any atom–polyatom reaction can be carried out in four mathematical dimensions (4D) only. In the current study, reaction probability, cross-section, and rate constant are calculated for the title reaction from the ground state of the reagent. The energy dependence of the calculated reaction probability shows oscillatory structures, similar to those observed in the H+H2 reaction. Those structures are generally associated with broad dynamical resonances and are washed out in the energy dependence of integral cross-sections due to summation over partial waves. Our calculated rate constant is in good agreement with experimental measurement. The present results demonstrate that the SVRT model for atom–polyatomic reaction provides a practical and accurate approach for studying chemical reactions involving polyatomic molecules. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 28 (2003), S. 389-393 
    ISSN: 1434-6052
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract. In the q-deformed theory the perturbation approach can be expressed in terms of two pairs of undeformed position and momentum operators. There are two configuration spaces. Correspondingly there are two q-perturbation Hamiltonians; one originates from the perturbation expansion of the potential in one configuration space, the other one originates from the perturbation expansion of the kinetic energy in another configuration space. In order to establish a general foundation of the q-perturbation theory, two perturbation equivalence theorems are proved. The first is Equivalence Theorem I: Perturbation expressions of the q-deformed uncertainty relations calculated by two pairs of undeformed operators are the same, and the two q-deformed uncertainty relations undercut Heisenberg's minimal one in the same style. The general Equivalence Theorem II is: for any potential (regular or singular) the expectation values of two q-perturbation Hamiltonians in the eigenstates of the undeformed Hamiltonian are equivalent to all orders of the perturbation expansion. As an example of singular potentials the perturbation energy spectra of the q-deformed Coulomb potential are studied.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 20 (2001), S. 393-396 
    ISSN: 1434-6052
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract. Within the framework of the q-deformed Heisenberg algebra a dynamical equation of q-deformed quantum mechanics is discussed. The perturbative aspects of the q-deformed Schrödinger equation are analyzed. General representations of the additional momentum-dependent interaction originating from the q-deformed effects are presented in two approaches. As examples, such additional interactions related to the harmonic-oscillator potential and the Morse potential are demonstrated.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Journal of materials science 35 (2000), S. 39-44 
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Polyurethane coated OPC mortar specimens exposed to 1M NaCl solution were studied by impedance spectroscopy and SEM over a period of 4 years. Results showed a rapid reduction of the coating resistance over the first half year, followed by a slow decrease thereafter. The coating deteriorated starting from the surface in contact with the NaCl solution and the deterioration front reached the coating/substrate interface after around three years. Different stages of deterioration were clearly identified by impedance spectroscopy. The study demonstrates that impedance spectroscopy is a versatile and informative non-destructive method to assess and monitor the performance of surface treatments on concrete.
    Type of Medium: Electronic Resource
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  • 7
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Physical origins of banded structures appearing on different length scales have been investigated using polarized light and atomic force microscopies (PLM and AFM), polarized Fourier Transform infrared spectroscopy (FT-IR) and wide angle X-ray diffraction (WAXD) in a combined main-chain/side-chain liquid crystalline (LC) polyester, PEFBP(n). This series of PEFBP(n) polymers was synthesized from the polycondensation of 2,2′-bis(trifluoromethyl)-4,4′-biphenyldicarbonyl chloride with 2,2′-bis{ω-[4-(4-cyanophenyl)-phenyoxy]-n-alkoxycarbonyl]}-4,4′-biphenyl diol. In this paper, we focus on one polymer [PEFBP(n = 11)] of this series to illustrate the band structural formation on different length scales during the evolution from liquid crystal to crystalline states. Alternating bands of the films mechanically-sheared at 190 °C are formed with a spacing of 3 ± 0.5 μm in PLM, and recognized to be primary bands. PLM and AFM results show that these bands are seen due to the change of optical birefringence constructed mainly by alternating film thickness (and thus, retardation). Based on polarized FT-IR results, both the backbones and side chains of the polymers are orientated parallel to the shear direction. Secondary fibrillar bands develop within the primary bands after the sample is subsequently crystallized at 105 °C. These bands show a zigzag arrangement and possess a lateral size of 250 ± 50 nm determined by AFM. High resolution AFM observations illustrate that these bands consist of aggregated edge-on crystal lamellae having a thickness of approximately 20 nm. The lamellar crystals are assembled together and lie across the film thickness direction. The mechanism for the formation of these secondary zigzag bands originates from the expansion of the lattice dimension along the chain direction on a molecular scale during the nematic to crystalline phase transition and crystallization in the partially confined LC primary bands, which form macroscopic zigzag buckling.
    Type of Medium: Electronic Resource
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