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  • 1
    Electronic Resource
    Electronic Resource
    Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 6290-6302 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Tang–Toennies model [J. Chem. Phys. 80, 3725 (1984)] has been modified to predict the potentials for ion–atom systems. First order SCF energies are used to describe the repulsive potential. The long range second order induction and dispersion potential terms up to R−10 are either taken from ab initio calculations or estimated and each term is appropriately damped. The potentials for Li+, Na+, K+, F−, and Cl− interacting with He, Ne, and Ar are found to agree well with both theoretical and experimental data within the expected errors. For comparison with the model new ab initio calculations have been performed for Na+–Ar and the results are in excellent agreement with the model predictions (〈10%).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454467
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  • 2
    Electronic Resource
    Electronic Resource
    A three-dimensional quantum mechanical study of vibrationally resolved charge transfer processes in H++H2 at Ecm=20 eV (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4169-4182 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A three-dimensional quantum mechanical study of vibrational state resolved differential cross sections for the direct inelastic and charge transfer channels of the H++H2 system has been carried out at Ecm =20 eV using the infinite order sudden approximation (IOSA). Steric factors, opacity functions, angular distributions, and integral cross sections are calculated. The integral cross sections are in very good agreement with recent experimental results, whereas the angular distributions agree only partially with the experiments. A further comparison of both the theoretical and experimental results with semi-classical calculations based on the usual trajectory surface hopping method revealed that the present quantum results provide a better description of the experimental observations. The likely shortcomings of the semiclassical method are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456794
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum: Scattering of highly vibrationally excited Li2 from He and Kr [J. Chem. Phys. 85, 7062 (1986)] (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5986-5986 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454771
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  • 4
    Electronic Resource
    Electronic Resource
    The anisotropic potentials of He–N2, Ne–N2, and Ar–N2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5465-5474 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The anisotropic potentials of He–N2, Ne–N2, and Ar–N2 are predicted using the Tang–Toennies potential model. This model damps the long-range ab initio dispersion terms individually using a universal damping function and adds to this a simple Born–Mayer repulsive term. The Born–Mayer parameters for the three systems were derived from SCF calculations. The dispersion coefficients were estimated from established combining rules using an effective multipole spectrum for the N2 molecule computed by Visser and Wormer from the time-dependent coupled Hartree–Fock approximation. The resulting potentials were used to predict the second interaction virial coefficients for each system, and they are found to be in excellent agreement with experiment. It is concluded that the spherical symmetric potentials are within 2%–3% of the true potentials. Some discrepancies with recent molecular beam experiments appear to be present, however, for the anisotropies especially in the case of He–N2. Finally, it is found that the law of corresponding states for anisotropic systems, which predicts that the reduced shapes of the potentials for a given geometrical configuration are identical, also holds for the highly anisotropic rare gas–N2 systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454557
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrationally resolved inelastic and charge transfer scattering of H+ by H2O (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5256-5265 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inelastic and charge transfer scattering of protons by water molecules at collision energies of 27.0 and 46.0 eV have been investigated in a high-resolution crossed beam experiment up to the rainbow scattering angles. Excitation of the stretching (symmetric or asymmetric) and bending mode vibrations within the electronic ground state, X 1A1, of H2O was observed in the proton energy-loss spectra. In the case of charge transfer, formation of H2O+ in the X˜ 2B1 and A˜ 2A1 electronic states was identified in the corresponding H-atom spectra; the vibrational states within the X˜ and A˜ bands were for the most part resolved and, at small angles (θ≤2°), they were found to be nearly the same as in photoionization (symmetric stretch and bending mode excitation within the X˜ state and pure bending mode excitation within the A˜ state). The vibronic transition probabilities deviate, however, considerably from the corresponding Franck–Condon factors in favor of the enhancement of the quasiresonant states. For both the inelastic and charge transfer scattering, state-selected quantities characteristic of the detailed collision dynamics have been derived. In addition, rotational excitation superimposed on the vibrational transitions could be estimated and for both processes it was found to be of the order of 50–100 meV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453668
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  • 6
    Electronic Resource
    Electronic Resource
    Vibronic energy distribution of H2O+ produced in charge transfer scattering of D+ by H2O (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 1447-1448 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A crossed beam study of the charge exchange reaction between deuterons and water molecules is reported. Individual vibronic states of the triatomic molecular ion produced in collisions are resolved.(AIP) e
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453277
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  • 7
    Electronic Resource
    Electronic Resource
    Vibrational state resolved measurements of differential cross sections for H++O2 charge transfer collisions (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 3313-3325 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vibrational state-to-state charge transfer cross sections have been obtained for H++O2 collisions at Ecm =23.0 eV in a differential scattering experiment by measuring the product H atom energy distribution in the range 0°≤θ≤11°. The results show a strong dependence of the distribution of vibrational transition probabilities P(O2, v=0→O+2, v″) on the scattering angle. At very low angles (θ(approximately-less-than)2°) we find a strongly enhanced contribution of the more resonant states v″=3–6 compared to a Franck–Condon distribution, which is peaked at v″=1 and, on the other hand, at moderate angles of about θ=4° comes very close to the measured spectra. At even larger angles increasing deviations from the Franck–Condon distribution towards larger excitation of higher vibrational states are observed. An explanation of these and the related results for the nonexchange collisions leading to neutral O2 vibrational excitation is given in terms of the underlying potential energy surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450952
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  • 8
    Electronic Resource
    Electronic Resource
    A comparison between theoretical and experimental state-to-state charge transfer cross sections for H++H2 at 20 eV: Evidence for quantum effects (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1461-1463 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A three−dimensional close coupling quantum mechanics calculation is performed for hydrogen ion−molecule collisions. The results are compared to those obtained from the trajectory surface hopping method. (AIP)
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454217
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  • 9
    Electronic Resource
    Electronic Resource
    Charge transfer and structured vibrational distributions in H++CH4 low-energy collisions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 6814-6830 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inelastic and charge transfer collisions of protons with methane molecules have been investigated in a perpendicular-plane crossed beam experiment via the detection of the scattered protons and H atoms, respectively. Time-of-flight analysis of the protons and H atoms at scattering angles 0°≤θ≤10° and collision energies 10≤E≤30 eV provided information on internal energy distributions of the CH4 and CH+4 products. Excitation of the n(ν1 ,ν3) +m (ν2 ,ν4) type vibrations, with n,m=0, 1, 2,⋅⋅⋅was found to be the most probable assignment of the observed structured energy distributions of CH4 (1 A1 ) at θ≤4°. At θ〉4°, the energy transfer increases steeply up to the dissociation limit while the vibrational structure was no longer resolved. In the case of charge transfer, the observed narrow internal energy distributions corresponding to a most probable average internal energy of CH+4 of about 0.95 eV was centered at the recombination energy of the proton indicative of quasiresonant charge transfer. In addition, fragmentation of CH+4 formed in charge transfer collisions of H+ with CH4 was investigated in an independent experiment using mass spectrometric analysis to identify the individual fragment species. The relative intensities of the parent and fragment ions (i.e., of CH+4, CH+3, and CH+2) were found to be in good agreement with the known values of the appearance potentials of the fragment ions and the distribution of the CH+4 internal energy as obtained from the differential cross sections. A mechanism is proposed to explain the experimental results based on vibronic symmetry correlation theory. This mechanism deals with vibronic interactions in the compound quasimolecule CH+5 and explains the origin of the unexpected excitation of infrared inactive modes [e.g., ν2 (E)] of the tetrahedral methane. The effects of Jahn-Teller distortions of the CH+4 charge transfer product are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454380
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  • 10
    Electronic Resource
    Electronic Resource
    Quasielastic helium atom scattering measurements of microscopic diffusional dynamics of H and D on the Pt(111) surface (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1676-1685 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microscopic diffusional dynamics of H and D on Pt(111) have been studied over length scales between 3 and 14 Å by quasielastic helium atom scattering. Data taken over a wide range of parallel wave vectors (0.3 Å−1≤|ΔK|≤3.1 Å−1) in the surface temperature range 140 K≤Ts≤250 K and at coverages 0.05 ML≤aitch-thetaH≤0.66 ML, provide evidence for an isotropic single jump mechanism with an activation energy of 68±5 meV and a pre-exponential factor of D0=1.1±0.5×10−3 cm2 s−1 at low coverages. The diffusion coefficient is 2 to 3 orders of magnitude higher than found in an earlier laser induced desorption experiment, whereas the dependence on coverage is similar. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479427
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