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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical studies of van der Waals molecules and intermolecular forces (1988)
    s.l. : American Chemical Society
    Chemical reviews 88 (1988), S. 963-988 
    Details
    ISSN: 1520-6890
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/cr00088a008
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  • 2
    Electronic Resource
    Electronic Resource
    The dynamics of open-shell Van der Waals complexes (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 7602-7618 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The theory of Van der Waals complexes formed from atoms and open-shell (Σ and Π) diatomic molecules is developed, paying particular attention to the quantum numbers that are conserved in the complex and the angular momentum coupling cases that may be observed. Complexes formed from diatoms in multiplet Σ states may exhibit several different coupling schemes closely analogous to Hund's coupling cases for diatomic molecules. Complexes formed from diatoms in Π states usually exhibit a coupling scheme in which the (signed) projection P of the diatom angular momentum j onto the intermolecular axis is nearly conserved. Correlation diagrams showing the bending energy levels as a function of potential anisotropy are given for complexes containing diatomic molecules in both Σ and Π states. The transition from free internal rotor quantum numbers to near-rigid bender quantum numbers with increasing anisotropy is investigated. The cases of Ar–OH and Ne–OH are considered as examples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460147
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  • 3
    Electronic Resource
    Electronic Resource
    The intermolecular potential of Ar–HCl: Determination from high-resolution spectroscopy (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4550-4557 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two new intermolecular potentials for Ar–HCl are obtained by least-squares fitting to molecular beam microwave and far-infrared laser spectra of the Ar–HCl van der Waals complex. In agreement with previous potentials, the equilibrium geometry is found to be linear Ar–H–Cl, with a well depth around 175 cm−1. However, the far-infrared spectra allow the potential in the region of the linear Ar–Cl–H geometry to be determined as well, and a secondary minimum is found at this geometry, with a depth around 140 cm−1. The secondary minimum arises because the Ar atom can approach closer to the Cl atom at the linear geometry than at a T-shaped geometry. The fitted potential is used to calculate additional bound states of the Ar–HCl van der Waals complex, which have not yet been observed spectroscopically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454795
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  • 4
    Electronic Resource
    Electronic Resource
    On the coupled-channel calculation of bound states for trimeric systems using hyperspherical coordinates (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4197-4203 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We discuss the bound states of weakly bound van der Waals trimers within the framework of hyperspherical coordinates. The wave function is expanded in terms of hyperspherical harmonics, which form a complete basis set in the angular variables. The resulting set of coupled second-order differential equations in the hyperradius is solved exactly. Our method gives a value for the zero-point energy of H+3 which is in excellent agreement with previous calculations. For (H2)3 and Ne3, however, our results show some discrepancy with earlier work.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456798
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  • 5
    Electronic Resource
    Electronic Resource
    The intermolecular potential of Ne–HCl: Determination from high-resolution spectroscopy (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4448-4454 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new intermolecular potential for Ne–HCl with HCl in its v=1 state is obtained by least-squares fitting to molecular-beam near-infrared laser spectra of the Ne–HCl and Ne–DCl van der Waals complexes. In agreement with previous potentials, the equilibrium geometry is found to be linear Ne–H–Cl, with a well depth around 64 cm−1. There is also a secondary minimum at the linear Ne–Cl–H geometry, with a depth around 57 cm−1, which arises because the Ne atom can approach closer to the Cl atom at the linear geometry than at a @sT-shaped geometry. The new potential is slightly less anisotropic than earlier potentials for HCl in its v=0 state. The fitted potential is used to calculate additional bound states of the Ne–HCl van der Waals complex, which have not yet been observed spectroscopically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456781
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  • 6
    Electronic Resource
    Electronic Resource
    Anisotropic intermolecular potentials. III. Rare-gas–hydrogen bromide systems (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4455-4461 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Intermolecular potentials for Ar and Kr interacting with HBr are obtained by least-squares fitting of potential parameters to data obtained from the molecular-beam microwave spectra of the Ar–HBr and Kr–HBr van der Waals complexes. The equilibrium geometry is linear Rg–H–Br in each case, but there are substantial secondary minima at the linear Rg–Br–H geometries; for Ar–HBr, the secondary minimum is only about 5 cm−1 shallower than the primary minimum. This potential feature is found to explain the anomalous H/D isotope effects in centrifugal distortion constants that have been observed for the Rg–HBr complexes. It is predicted that Ar–HBr will have a very low-energy bending state, only 11 cm−1 above the ground state, arising from the secondary minimum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456782
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  • 7
    Electronic Resource
    Electronic Resource
    Improved potential energy surfaces for the interaction of H2 with Ar, Kr, and Xe (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 837-853 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A combined analysis of discrete infrared and microwave spectra, elastic and inelastic differential cross section measurements, and virial coefficient data has been used to determine improved potential energy surfaces for the H2–Ar, –Kr, and –Xe systems. Key improvements over previous surfaces for these species are an improved delineation of the diatom bond length dependence of the potential anisotropy, and the first experimental determination of a distinct P4(cos θ) anisotropy for an atom–diatom system. The effective anisotropy strength seen by bound state properties (such as transition frequencies) is found to increase from H2–Ar to H2–Kr to H2–Xe, although that seen by properties sensitive to the short-range potential (such as rotational predissociation and rotational inelasticity) decreases along this series. This reflects the lack of conformality of the various potentials; however, both these and analogous trends predicted for properties such as vibrational frequency shifts and vibrational inelasticity are readily understood in terms of the detailed properties of these surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452284
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  • 8
    Electronic Resource
    Electronic Resource
    Atom–asymmetric top van der Waals complexes: Angular momentum coupling in Ar–H2O (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 157-168 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model for the vibrational states of atom–asymmetric top van der Waals complexes is developed, based on hindered rotation of the asymmetric top in the complex. The pattern of energy levels expected from such a model is described, and the dependence of the spectrum on features of the potential energy surface is explored. The selection rules arising from the model are presented. The model is used to interpret the infrared spectra of Ar–H2O reported by Cohen et al. [J. Chem. Phys. 89, 4494 (1988)], and preliminary information on the effective bending potential for Ar–H2O is obtained. The potential is very isotropic, varying by only about 40 cm−1 as a function of the angular coordinates. Predictions of band origins for other allowed infrared transitions are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458485
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  • 9
    Electronic Resource
    Electronic Resource
    A theoretical study of the Ar2HCl van der Waals cluster (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1337-1344 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical method for treating the dynamics of polymeric van der Waals clusters is developed, based on an adiabatic separation of the heavy atom motions. The method is applied to the calculation of spectroscopic parameters for the complex Ar2HCl, and the results are compared with experimental data from high-resolution microwave studies. Potentials based on pairwise additivity and the known Ar–HCl pair potential are used. Small discrepancies between experiment and theory are observed, and it seems likely that these are attributable to the effects of three-body forces rather than to deficiencies of the pair potentials used. High-resolution spectroscopy of van der Waals clusters shows great promise as a tool for investigating nonadditive intermolecular forces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456075
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  • 10
    Electronic Resource
    Electronic Resource
    Close-coupling calculations of transport and relaxation cross sections for H2 in Ar (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 854-857 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Close-coupling calculations of effective cross sections for transport and relaxation processes in Ar+H2 mixtures are performed, using both the recent TT3(6,8) potential of Le Roy and Hutson and the older BC3(6,8) potential of Carley and Le Roy. The cross sections calculated are those involved in sound absorption, thermal diffusion, shear viscosity, pressure broadening and shifting of rotational Raman lines, depolarized Rayleigh light scattering, nuclear magnetic relaxation, and the Senftleben–Beenakker effects. Comparisons with experimental results are made wherever possible.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452285
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