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  • 1
    Electronic Resource
    Electronic Resource
    Many-body perturbation theory of frequency-dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5592-5606 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Correlation contributions to the multipole moments and frequency dependent polarizabilities of molecules are described within the framework of time-dependent coupled Hartree–Fock and many-body perturbation theory. Computationally feasible expressions are given for the "true'' correlation contributions to the multipole moments and frequency dependent polarizabilities. The polarizabilities of argon, ammonia and water and the van der Waals induction and dispersion coefficients of H2O–H2O and Ar–NH3 are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463767
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio dispersion coefficients for interactions involving rare-gas atoms (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3252-3257 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations of the dynamic dipole, quadrupole, and octopole polarizabilities of Ne, Ar, Kr, and Xe are carried out using both time-dependent coupled Hartree–Fock and many-body perturbation theory methods. Dispersion coefficients are calculated for interactions involving these species. The dynamic polarizabilities are combined with previously published dynamic polarizabilities of H, He, H2, N2, HF, and CO to obtain dispersion coefficients for the interactions involving one of these species and one of Ne, Ar, Kr, or Xe. The dipole–dipole dispersion coefficients agree quite well with the best available semiempirical estimates. The isotropic higher multipole coefficients are in reasonable agreement with previous semiempirical estimates where available, and the anisotropic ones are, in most cases, the first reliable ones to appear in the literature. Nonadditive three-body dispersion coefficients for the Ne3, Ar3, Kr3, and Xe3 interactions are also calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463012
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  • 3
    Electronic Resource
    Electronic Resource
    Frequency-dependent polarizabilities and van der Waals coefficients of half-open-shell systems in the time-dependent coupled Hartree–Fock approximation (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 3389-3396 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present a derivation of time-dependent coupled Hartree–Fock (TDCHF) theory for the case of half-open shells. With this method frequency-dependent polarizabilities are calculated for the hydrogen and nitrogen atom, as well as for the diatomics CN, NH, and OH+. van der Waals coefficients of the half-open-shell systems with the H atom and the H2 molecule are computed. Other dispersion coefficients for dimers consisting of these monomers are available upon request.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458818
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  • 4
    Electronic Resource
    Electronic Resource
    Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2–rare gas interactions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7140-7144 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2–X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464757
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  • 5
    Electronic Resource
    Electronic Resource
    Symmetry-adapted perturbation theory of nonadditive three-body interactions in van der Waals molecules. I. General theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8058-8074 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory of pairwise nonadditive interactions in trimers is formulated, and pure three-body polarization and exchange components are explicitly separated out. It is shown that the three-body polarization contributions through the third order of perturbation theory naturally separate into terms describing the pure induction, mixed induction–dispersion, and pure dispersion interactions. Working equations for these components in terms of molecular integrals and linear and quadratic response functions are derived. These formulas have a clear, partly classical, partly quantum mechanical, physical interpretation. The asymptotic expressions for the second- and third-order three-body polarization contributions through the multipole moments and (hyper)polarizabilities of the isolated monomers are reported. Finally, assuming the random phase approximation for the response functions, explicit orbital formulas for the three-body polarization terms are derived. The exchange terms are also classified, and the simplest approximations (neglecting intramonomer correlation effects) are written as explicitly connected commutator expressions involving second-quantized operators. The corresponding orbital formulas are also reported. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470171
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  • 6
    Electronic Resource
    Electronic Resource
    Intermolecular potential and rovibrational levels of Ar–HF from symmetry-adapted perturbation theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6076-6092 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A two-dimensional intermolecular potential energy surface for Ar–HF has been calculated using the many-body symmetry-adapted perturbation theory (SAPT). The H–F distance was kept constant at its equilibrium value. The interaction energies have been computed using an spdfg-symmetry basis optimized for intermolecular interactions. In addition, the dispersion and induction energies have been calculated in a few progressively larger basis sets to determine the basis set convergence and validity of the asymptotic scaling of those components. Converged results for the dispersion energy have been obtained by using a large basis set containing spdfgh-symmetry orbitals. The ab initio SAPT potential agrees well with the empirical H6(4,3,2) potential of Hutson [J. Chem. Phys. 96, 6752 (1992)], including a reasonably similar account of the anisotropy. It predicts an absolute minimum of −207.4 cm−1 for the linear Ar–HF geometry at an intermolecular separation of 6.53 bohr and a secondary minimum of −111.0 cm−1 for the linear Ar–FH geometry at an intermolecular separation of 6.36 bohr. The corresponding values for the H6(4,3,2) potential are −211.1 cm−1 at an intermolecular separation of 6.50 bohr and −108.8 cm−1 at an intermolecular separation of 6.38 bohr. Despite this agreement in the overall potentials, the individual components describing different physical effects are quite different in the SAPT and H6(4,3,2) potentials. The SAPT potential has been used to generate rovibrational levels of the complex which were compared to the levels predicted by H6(4,3,2) at the equilibrium separation. The agreement is excellent for stretch-type states (to within 1 cm−1), while states corresponding to bending vibrations agree to a few cm−1. The latter discrepancies are consistent with the differences in anisotropies of the two potentials. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470436
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  • 7
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surface, infrared spectrum, and second virial coefficient of the He–CO complex (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 321-332 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory has been applied to compute the intermolecular potential energy surface of the He–CO complex. The interaction energy is found to be dominated by the first-order exchange contribution and the dispersion energy. The ab initio potential has a single minimum of εm=−24.895 cm−1 for the linear CO–He geometry at Rm=6.85 bohr. The computed potential energy surface has been analytically fitted and used in converged variational calculations to generate bound rovibrational states of the He–CO molecule and the infrared spectrum, which corresponds to the simultaneous excitation of vibration and internal rotation in the CO subunit within the complex. The predicted positions and intensities of lines in the infrared spectrum are in good agreement with the experimental spectrum [C.E. Chuaqui et al., J. Chem. Phys. 101, 39 (1994)]. The theoretical potential was also checked by comparison of computed excess second virial coefficients with the experimental data. The ab initio interaction virial coefficients, including quantum corrections, lie within the experimental error bars over a wide range of temperatures. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469644
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  • 8
    Electronic Resource
    Electronic Resource
    Symmetry-adapted perturbation theory calculation of the He–HF intermolecular potential energy surface (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2811-2824 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory has been applied to compute the HeHF intermolecular potential energy surface for three internuclear distances in the HF subunit. The interaction energy is found to be dominated by the first-order exchange contribution and by the dispersion energy (including the intramonomer correlation effects). However, smaller corrections as the electrostatics, induction, and second-order exchange are found to be nonnegligible, and the final shape of the potential results from a delicate balance of attractive and repulsive contributions due to the four fundamental intermolecular interactions: electrostatics, exchange, induction, and dispersion. For a broad range of He–HF configurations the theoretical potential agrees very well with the empirical potential of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)], which was adjusted to reproduce the near-infrared spectrum of the complex. Our potential has a global minimum of εm=−39.68 cm−1 for the linear He–HF geometry at Rm=6.16 bohr, and a secondary minimum of εm=−36.13 cm−1 for the linear He–FH geometry at Rm=5.59 bohr. These values are in very good agreement with the corresponding empirical results: εm=−39.20 cm−1 and Rm=6.17 bohr for the global minimum, and εm=−35.12 cm−1 and Rm=5.67 bohr for the secondary minimum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467596
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio collision-induced polarizability, polarized and depolarized Raman spectra, and second dielectric virial coefficient of the helium diatom (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 6997-7007 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory has been applied to compute the interaction-induced polarizability for the helium diatom. The computed polarizability invariants have been analytically fitted, and used in quantum-dynamical calculations of the binary collision-induced Raman spectra. The predicted intensities of the depolarized spectrum are in good agreement with the experimental data [M.H. Proffitt et al., Can. J. Phys. 59, 1459 (1981)]. The computed polarized spectrum shows agreement with the experiment within the large experimental uncertainties. The calculated trace polarizability was also checked by comparison of computed second dielectric virial coefficients with the experimental data. The ab initio dielectric virial coefficients, including first and second quantum corrections, agree well with the experimental data from indirect measurements. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471416
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  • 10
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surface and near-infrared spectrum of the He–C2H2 complex (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8385-8397 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry-adapted perturbation theory has been applied to compute the intermolecular potential energy surface of the He–C2H2 complex. The interaction energy is found to be dominated by the first-order exchange contribution and the dispersion energy. In both contributions it was necessary to include high-level intramolecular correlation effects. Our potential has a global minimum of εm=−22.292 cm−1 near the linear He–HCCH geometry at Rm=8.20 bohr and cursive-thetam=14.16°, and a local minimum at a skew geometry (Rm=7.39 bohr, cursive-thetam=48.82°, and εm=−21.983 cm−1). The computed potential energy surface has been analytically fitted and used in converged variational calculations to generate bound rovibrational states of the He–C2H2 molecule and the near-infrared spectrum, which corresponds to the simultaneous excitation of the vibration and hindered rotation of the C2H2 monomer within the complex. The nature of the bound states and of the spectrum predicted from the ab initio potential are discussed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468830
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