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  • 1
    Electronic Resource
    Electronic Resource
    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
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454784
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  • 2
    Electronic Resource
    Electronic Resource
    Generalized semirigid vibrating rotor target model for atom–poly reaction: Inclusion of umbrella mode for H+CH4 reaction (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3081-3087 
    Details
    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
    URL: http://dx.doi.org/10.1063/1.1494782
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  • 3
    Electronic Resource
    Electronic Resource
    Application of semirigid vibrating rotor target model to reaction of H+CH4→CH3+H2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1802-1806 
    Details
    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
    URL: http://dx.doi.org/10.1063/1.482013
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  • 4
    Electronic Resource
    Electronic Resource
    Stereodynamics and rovibrational effect for H+CH4(v,j,K,n)→H2+CH3 reaction (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 6497-6504 
    Details
    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
    URL: http://dx.doi.org/10.1063/1.1462575
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  • 5
    Electronic Resource
    Electronic Resource
    Spin-label assay for phospholipase A"2
    Amsterdam : Elsevier
    Analytical Biochemistry 172 (1988), S. 397-402 
    Details
    ISSN: 0003-2697
    Keywords: ESR ; phospholipase A"2 ; phospholipids ; spin label
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1016/0003-2697(88)90461-7
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  • 6
    Electronic Resource
    Electronic Resource
    Investigation of metal sulfide complexes in sea water using cathodic stripping square wave voltammetry
    Amsterdam : Elsevier
    Analytica Chimica Acta 284 (1994), S. 497-504 
    Details
    ISSN: 0003-2670
    Keywords: Sea water ; Stripping voltammetry ; Waters ; metal sulfide complexes
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0003-2670(94)85056-9
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  • 7
    Electronic Resource
    Electronic Resource
    Direct genotyping and prenatal diagnosis of β-thalassemia in Chinese by polymerase chain reaction mediated restriction fragment length polymorphism method
    Amsterdam : Elsevier
    Clinical Biochemistry 26 (1993), S. 497-503 
    Details
    ISSN: 0009-9120
    Keywords: -globin gene ; -thalassemia ; DNA amplification ; allele-specific oligonucleotide probe ; polymerase chain reaction (PCR) ; prenatal diagnosis ; restriction fragment length polymorphism ; β ; β
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1016/0009-9120(93)80015-M
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  • 8
    Electronic Resource
    Electronic Resource
    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
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468376
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  • 9
    Electronic Resource
    Electronic Resource
    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
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468545
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  • 10
    Electronic Resource
    Electronic Resource
    The semirigid vibrating rotor target model for quantum polyatomic reaction dynamics (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3929-3939 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper, we present detailed quantum treatment of the semirigid vibrating rotor target (SVRT) model for reaction dynamics involving polyatomic molecules. In the SVRT model, the reacting (target) molecule is treated as a semirigid vibrating rotor which can be considered as a three-dimensional generalization of the diatomic molecule. This model provides a realistic framework to treat reaction dynamics of polyatomic systems. Using the SVRT model, it becomes computationally practical to carry out quantitatively accurate quantum dynamics calculation for a variety of dynamics problems in which the reacting molecule is a polyatomic or complex molecule. In this work, specific theoretical treatment and mathematical formulation of the SVRT model are presented for three general classes of reaction systems: (1) reaction of an atom with a polyatomic molecule (atom–polyatom reaction), (2) reaction between two polyatomic molecules (polyatom–polyatom reaction), and (3) polyatomic reaction with a rigid surface (polyatom–surface reaction). Since the number of dynamical degrees of freedom in the SVRT model for the above three classes of dynamical problems is limited, accurate quantum (both ab initio and dynamical) calculations are possible for many reactions of practical chemical interest. In this paper, a time-dependent wave packet approach is employed to implement the SVRT model for dynamics calculation of polyatomic reactions. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479696
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