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  • 1
    Electronic Resource
    Electronic Resource
    About the first solvation shell of protonated hydrates: H3O+(H2O)6 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6648-6653 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio SCF and semiempirical calculations have been performed on some geometrical configurations of the system H3O+(H2O)6, with either three or four water molecules in the first solvation shell. The dispersion energy has been evaluated from perturbation theory. It is shown that the pair approximation overestimates the stability of the second category of structures. However, the present work confirms that geometries with either three or four water molecules in the first solvation shell are close in energy. Comparison is done with results obtained from several semiempirical expressions and parameters available in the literature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458933
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: Correlated dispersion coefficients for dimers consisting of CO, HF, H2O, and NH3 [J. Chem. Phys. 90, 6507 (1989)] (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5754-5754 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458624
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  • 3
    Electronic Resource
    Electronic Resource
    The potential energy surface of triplet H+3 : A representation in hyperspherical coordinates (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2344-2356 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A large number of full CI calculations has been performed in order to obtain an accurate representation of the potential energy surface of the molecular ion H+3 in its lowest triplet state. It is found that the surface is very flat, so that the molecule is very floppy and has a great likelihood of tunneling between the three symmetry-related minima. The potential is expanded in terms of elements of Wigner D matrices depending on hyperspherical angles. An extensive discussion of the Smith–Whitten hyperspherical coordinates, used in this work, is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455976
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  • 4
    Electronic Resource
    Electronic Resource
    The frequency-dependent polarizability of O2 and the dispersion interaction in dimers containing O2 from a single, double, triple configuration interaction perturbation approach (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6501-6506 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The frequency-dependent dipole polarizability tensor of the O2 molecule is calculated from effective spectra, that were obtained from a CI-perturbation method. The zeroth-order wave function is a 3Σ−g CI wave function consisting of all single excitations and a selection of double excitations from a reference space. The first-order perturbed wave function is expressed in a basis of all singly excited states and several different sets of doubly and triply excited states selected with different thresholds. We extrapolated the frequency-dependent polarizabilities to zero threshold and we used these polarizabilities to compute the C6 dispersion coefficients and γ6 anisotropy factors for the dimers of O2 with He, Ne, H2, N2, O2, HF, CO, NH3, and H2O.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456316
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  • 5
    Electronic Resource
    Electronic Resource
    Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H2O, and NH3 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6507-6519 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Correlated frequency-dependent polarizabilities are calculated for the molecules HF, H2O, NH3, and CO by the use of a many-body perturbation theory method, to second order in the correlation potential. We computed from these polarizabilities the dispersion coefficients Cn, up to n=10, for all the dimers consisting of these molecules and for all their combinations with He, Ne, H2, and N2 for which the polarizabilities were calculated previously. The results are compared with (semi-) empirical and theoretical values from literature as far as possible.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456317
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  • 6
    Electronic Resource
    Electronic Resource
    Correlated van der Waals coefficients for dimers consisting of He, Ne, H2, and N2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5704-5714 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Time-dependent coupled Hartree–Fock frequency-dependent polarizabilities have been corrected for true correlation effects by means of many-body perturbation theory. Polarizabilities have been computed for the monomers He, Ne, H2, and N2 through second order in the correlation potential. With these polarizabilities as input the van der Waals coefficients of all possible dimers have been obtained by the use of the Casimir–Polder relation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454530
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  • 7
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surfaces of Ar–H2O and Ar–D2O (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8096-8104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an ab initio potential energy surface for the van der Waals system argon–water. The points on the surface are computed as a sum of Heitler–London short range repulsion, damped dispersion, and damped induction. Damping is done in the manner first proposed by Tang and Toennies. We give the surface analytically in the form of a spherical harmonic expansion through l=7. The expansion coefficients are represented by functions depending on the distance between the centers of mass of the monomers. We also present an Ar–D2O potential obtained from the Ar–H2O potential by translating the center of mass of the water molecule. An analytic formula for the translation of polarizabilities is derived and applied to the computation of the long range energy of Ar–D2O. The short range part of the energy is translated numerically. Finally, the potential is checked by comparison of computed interaction virial coefficients with experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460092
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  • 8
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surfaces of Ar–NH3 for different NH3 umbrella angles (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 491-500 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Four ab initio potential energy surfaces of the van der Waals system argon–ammonia are computed for the following four different HNH ("umbrella'') angles of ammonia: 100°, 106.67°, 113.34°, and 120°. These potentials have been obtained by Heitler–London short-range calculations and from multipole-expanded dispersion and induction long-range contributions. A Tang–Toennies-like damping is applied to the long-range energy. Each surface is given analytically in the form of a spherical harmonic expansion through l=7, where the expansion functions depend on the polar angles of the argon atom with respect to the principal axes of NH3. The expansion coefficients are represented by functions depending on the distance between the monomers. The potential for the equilibrium HNH angle 106.67° is applied to the computation of interaction virial coefficients in which quantum effects through (h-dash-bar)2 are included.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460365
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  • 9
    Electronic Resource
    Electronic Resource
    The van der Waals rovibrational states of the Ar–NH3 dimer (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 501-510 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Starting from an ab initio anisotropic potential surface, we have calculated the bound rovibrational states of the Ar–NH3 dimer for J=0, 1, 2, and 3. There is good agreement with data available from molecular beam spectroscopy in the microwave and far-infrared regions. The nature of the states is discussed and they are correlated with free internal rotor states. In spite of the substantial barriers to internal rotation, Ar–NH3 resembles much more a free internal rotor complex than a nearly rigid dimer. Still, the van der Waals vibrations show characteristic differences from free internal rotations. In particular, there is strong mixing between the fundamental stretch vibration of the dimer and the lowest bending mode. We assign the band observed in the far-infrared region to the lowest, primarily bending, of these modes. Further transitions in the yet unexplored far-infrared regions are predicted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460366
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  • 10
    Electronic Resource
    Electronic Resource
    An ab initio intermolecular potential for the carbon monoxide dimer (CO)2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7498-7504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have constructed an analytical potential energy surface for CO–CO by means of ab initio calculations for the electrostatic and first-order exchange interactions and by the use of accurate dispersion coefficients recently calculated in our group. Parameter-free damping functions account for second-order exchange and penetration effects. The anisotropy of this potential is represented by an expansion in spherical harmonics for the molecules A and B, up to LA, LB=5 inclusive. The second virial coefficients calculated with this potential, including quantum corrections, lie within the experimental error bars over a wide temperature range.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458185
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