Library

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
Filter
Source
Material
Years
Person/Organisation
Language
  • 1
    Electronic Resource
    Electronic Resource
    Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 11101-11108 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Initially state-selected cross sections and thermal rate constants for the reaction CN+H2→HCN+H have been calculated using a mixed quantum-classical method: the vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time-dependent Schrödinger equation, while translational and rotational motions are treated classically. Coupling between quantum and classical degrees of freedom is realized within an effective Hamiltonian approach. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1290283
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Isotopic effects on vibrational energy transfer in CO (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3891-3897 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rate constants for vibrational energy exchange in CO collisions have been calculated for normal CO and two isomers. The calculations have been carried out using a semiclassical collision model in which translational and rotational motions are treated classically. The vibrational degrees of freedom are quantized. The theoretical predicted rates agree well with recent experimental data. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479692
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A time-dependent discrete variable representation method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1409-1414 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a novel discrete variable representation (DVR) method where not only the amplitudes of the wave function at the DVR grid points can change but also the positions of these grid points can move as a function of time. Since the Gauss–Hermite basis set is used as the primitive basis functions (PBF) to construct the DVR basis set, the method appears as a semiclassical one with a small number of PBF but converges very fast to the quantum with an increasing PBF. We have investigated the dynamics of a reaction coordinate with or without coupling to a heat bath of harmonic oscillators to demonstrate the validity of the proposed method. The excellent agreement of the calculated tunneling probabilities with numbers obtained by traditional quantum grid method (FFT) and the fast computability of the present method compared to the latter are remarkable. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481959
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Four-dimensional quantum and two-dimensional classical mechanical study of molecule–surface interactions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3884-3889 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collision of a hydrogen molecule with a copper surface has been studied using a semiclassical theory. The four molecular coordinates, the distance from the surface, the vibrational coordinate, and the polar angles, are treated quantum mechanically using a grid method. The kinetic energy is evaluated by a fast Fourier transformation (FFT) technique and the wave function propagated by a Lanczos iterative method. Two translational degrees of freedom for motion at the lattice are treated classically, whereas the normal modes of the solid are quantized using a quantum boson approach. The present calculation indicates that rotational state distributions of the scattered molecule and dissociative chemisorption of the diatom on the metal surface are significantly affected by the phonon coupling. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480536
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Electron–hole pair excitation in molecule–surface collisions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 335-343 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the role of electron–hole pair excitation in molecule–surface collisions by using a semiclassical model which incorporates coupling to phonons and electrons in the substrate. The model treats the dynamics of the incoming molecule by classical mechanics but quantizes the phonons and electrons using second quantization techniques. We find that neither phonons nor electron–hole pair excitation can be neglected for an accurate description of molecule–surface collisions. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480584
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Rate constants for energy transfer in carbon monoxide (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 4869-4875 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A large number of rate constants for vibrational energy transfer in CO–CO collisions, including both single quantum and multiquantum processes, where at least one of the colliding molecules is in a highly excited vibrational state, have been calculated. A semiclassical method has been used together with an updated interaction potential. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1289251
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    The coupled three-dimensional wave packet approach to reactive scattering (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1085-1093 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently developed scheme for time-dependent reactive scattering calculations using three-dimensional wave packets is applied to the D+H2 system. The present method is an extension of a previously published semiclassical formulation of the scattering problem and is based on the use of hyperspherical coordinates. The convergence requirements are investigated by detailed calculations for total angular momentum J equal to zero and the general applicability of the method is demonstrated by solving the J=1 problem. The inclusion of the geometric phase is also discussed and its effect on the reaction probability is demonstrated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466640
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Vibrational-rotational energy transfer in H2-H2 collisions. I. Semiclassical decoupling approximation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 2401-2406 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new semiclassical decoupling procedure for rotational projection states in rovibrationally inelastic atom-diatom and diatom-diatom collisions is developed. Computed vibrational self-relaxation rate constants for para-H2 and ortho-H2 are in good quantitative agreement (within a factor of 1.5, except for the lowest temperatures) with experimental data over the investigated temperature range 50–2000 K. This allows us to hope that also more detailed (nonmeasured) rate constants for rovibrational state-to-state transitions in molecular hydrogen, calculated by our new model, are sufficiently accurate for astrophysical applications. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479517
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Semiclassical Formulation of Molecule-Surface Scattering Using an Embedded Diatomics in Molecules Potential (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 15378-15386 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100042a009
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘Generalization of the multiconfigurational time-dependent Hartree method to nonadiabatic systems' " [J. Chem. Phys. 109, 349 (1998)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 351-351 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476535
    Library Location Call Number Volume/Issue/Year 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...