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  • 1
    Electronic Resource
    Electronic Resource
    Adiabatic channel potential curves for two linear dipole rotors. I. Classification of states and numerical calculations for identical rotors (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5117-5127 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Adiabatic channel potential curves for a system of two linear dipole rotors are discussed. A general classification of states is given and a numerical procedure for calculating eigenvalues as a function of interrotor distance is formulated, both in a limited and extended basis set. A system of identical (but distinguishable) rotors is treated explicitly. Unexpectedly, the adiabatic potential curves show narrow avoided crossings which suggests the possibility of constructing diabatic channel potential curves. The validity of the adiabatic assumption for the relative motion of the dipoles is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461679
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  • 2
    Electronic Resource
    Electronic Resource
    Long-range, nonadiabatic effects in statistical adiabatic channel models: Dynamic orientation of diatomic fragments formed in the decomposition of long-lived triatomic complexes (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7803-7807 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the example of the decomposition of a long-lived triatomic complex into an atom and a diatom, it is shown that nonadiabatic interactions between adiabatic channel states at large interfragment distances strongly reduce the dynamic rotational orientation of the diatom. The degree of orientation is expressed in terms of a number of open adiabatic channels and "slipping factors.'' These factors are estimated for an anisotropic potential following an inverse power law.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459361
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  • 3
    Electronic Resource
    Electronic Resource
    Correlation diagrams for accurate adiabatic channel potentials of atom+linear molecule reaction systems (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6594-6598 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Correlation diagrams for adiabatic channels between free atoms and linear molecules (both in nondegenerate electronic states) and the corresponding reaction complexes are constructed. The accurate calculation of adiabatic channel potential curves is discussed. The magnitude of Coriolis coupling terms is illustrated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458296
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  • 4
    Electronic Resource
    Electronic Resource
    Nonadiabatic effects in the statistical adiabatic channel model: The atom+diatom case (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3318-3324 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonadiabatic coupling between exit adiabatic channel states is considered for an atom+diatom collision complex. Nonadiabatic transition probabilities are estimated on the basis of a sequential two-state correlation diagram which qualitatively reproduces adiabatic potential barriers arising from an anisotropic interaction in a system "point charge–linear dipole rotor.'' The implication of nonadiabatic interaction in changing statistical adiabatic channel predictions for product distribution functions are briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463020
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  • 5
    Electronic Resource
    Electronic Resource
    Rotational relaxation in a free expansion of HCl (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4423-4428 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational relaxation of HCl in a free jet expansion was studied in a pump-and-probe experiment using infrared laser excitation and resonant multiphoton ionization detection. Rate constants were determined for various J to J' energy transfer processes in the vibrationally excited molecule. There is a strong indication that the rotational energy transfer occurs via a near-resonant dipole–dipole interaction between vibrationally excited and vibrationally cold HCl molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462833
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  • 6
    Electronic Resource
    Electronic Resource
    Classical trajectory and adiabatic channel study of the transition from adiabatic to sudden capture dynamics. II. Ion–quadrupole capture (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 6270-6276 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical trajectory calculations of ion–permanent quadrupole+induced dipole capture processes are performed over wide ranges of conditions. The results are expressed in two-parametric analytical form, and analyzed with respect to the transition from sudden to adiabatic dynamics. The results are compared with the statistical adiabatic channel model (SACM). For this purpose, adiabatic channel potential curves are expressed in approximate analytical form. The agreement between classical trajectory and SACM results is excellent in the range of adiabatic quasiclassical motion of the collision partners. Analytical expressions can well describe the temperature variation of the capture rate constant in the transition range between the quantum and classical limits. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472468
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  • 7
    Electronic Resource
    Electronic Resource
    Classical trajectory and adiabatic channel study of the transition from adiabatic to sudden capture dynamics. I. Ion–dipole capture (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 6263-6269 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical trajectory calculations of ion–permanent+induced dipole capture processes are performed over very wide ranges of conditions. The results are represented in a simple, two-parametric analytical form of high precision. The transition from adiabatic to nonadiabatic dynamics is expressed in terms of the Massey parameter. In the adiabatic range, perfect agreement (better than 0.4%) of the derived thermal capture rate constants from classical trajectories and results from accurate statistical adiabatic channel (SACM) calculations is obtained. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472480
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  • 8
    Electronic Resource
    Electronic Resource
    Adiabatic and postadiabatic channel description of atom–diatom long-range half-collision dynamics: Interchannel radial coupling for P1 and P2 anisotropy (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4101-4111 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that the adiabatic channel states of an atom–diatom system with a low-rank interaction anisotropy (proportional to cos γ and cos2 γ) exhibit a nonlocalized nonadiabatic coupling which persists into the strong coupling region. This feature of adiabatic channel states restricts application of the statistical adiabatic channel model (SACM) for processes of complex decomposition and complex formation to low energies. The change of the representation from adiabatic into the postadiabatic (dynamic) one transforms the coupling to a localized form and makes it possible to find conditions for description of the half-collision dynamics in terms of uncoupled dynamic states. This result can be regarded as the extension of the statistical adiabatic channel model beyond its formal limits of applicability provided the adiabatic channel potentials are replaced by the postadiabatic (dynamic) potentials. The obtained results are exemplified by calculation of the capture cross section in the approximation of uncoupled channels. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468538
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  • 9
    Electronic Resource
    Electronic Resource
    Vibrational predissociation rate from dynamics of a full collision: A test of the Landau method against the exact results (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 8065-8071 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied the Landau method of calculating the coupling matrix element for a bound–free transition to the evaluation of the vibrational predissociation rate constant of the van der Waals complex ICl*–Ne. Use of the adiabatic separation of the radial and angular motion of the van der Waals modes complemented with the angular averaging with the help of the dominant natural expansion wave function of the bending mode, calculated by Lipkin, Moiseyev, and Leforestier [J. Chem. Phys. 98, 1888 (1993)], yields the rate constant which is about 10%–15% lower compared to the best theoretical estimates. This disagreement is ascribed to the true dynamical interaction between the stretching and bending modes which cannot be incorporated into the adiabatic separation of motion of these modes. Different approximations for treating bending motion are discussed and the sensitivity of the rate constant to the variation of principle parameters of the potential energy surface is studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467262
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  • 10
    Electronic Resource
    Electronic Resource
    Statistical adiabatic channel calculation of accurate low-temperature rate constants for the recombination of OH radicals in their ground rovibronic state (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2083-2091 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate low-energy capture cross sections and low-temperature capture rate constants for two OH radicals in their ground rovibronic states X 2Π3/2(v=0, j=3/2) were calculated within the statistical adiabatic channel approach. The rate constants calculated in first order provide a good approximation to the true rate constant below 4 K. The rate constants calculated in second order provide a correction of about 25% to the first order rate constant at 20 K and indicate an only weak temperature dependence at T(approximately-greater-than)20 K. At higher temperatures deviation of the potential from long-range electrostatic interaction have to be accounted for. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469683
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