Dipole, quadrupole, octupole, and dipole–octupole polarizabilities at real and imaginary frequencies for H, HE, and H<sub>2</sub> and the dispersion‐energy coefficients for interactions between them

Bishop, David M.; Pipin, Janusz

doi:10.1002/qua.560450403

Cited by 117 publications

(61 citation statements)

References 38 publications

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“…As can be seen the differences between our results and the data given by Wormer et al 34 are small except for n ) 10 and l ) 6 for which the basis sets are probably not saturated in both cases, expecially for g-GTO's needed to describe the perturbation by Q 50 and Q 51 . We also agree nearly completely with the very accurate dipole-dipole coefficients of Bishop et al 35 for the H 2 -He interaction. Semiempirical estimates to compare with have been given by Matías and Varandas.…”

Section: H 2 -Atomsupporting

confidence: 88%

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂

and

Meyer

1996

J. Phys. Chem.

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Dynamic polarizabilities and excitation energies are obtained from multireference configuration interaction wave functions. The multiconfigurational reference function is designed to represent the ground state as well as the perturbed states and the first excited state on equal footing; i.e., orbital optimization is performed in a perturbed multiconfigurational self-consistent field procedure. Furthermore, perturbed and excited multireference configuration interaction wave functions are obtained simultaneously for several frequencies of the perturbing field. Reduced three-term spectra are derived which reproduce exactly the calculated polarizabilities at the selected frequencies and very well interpolate the dynamic polarizabilities up to the first pole. These reduced spectra also serve to calculate long-range interaction coefficients. The results for both the dynamic polarizabilities and the interaction coefficients are found to be in excellent agreement with experimental values where such data exists and also with most accurate theoretical results. I. IntroductionIn this work we continue to investigate the ability of direct multireference configuration interaction (MR-CI) methods to compute reliable dynamic polarizabilities. While the calculation of static polarizabilities is rather straightforward for all quantum chemical methods by using finite fields, such an approach is not possible for dynamic polarizabilities which therefore pose a much more challenging problem. So far the influence of electron correlation on the calculation of dynamic polarizabilities has mainly been studied in the multiconfiguration self-consistent field (MC-SCF) approximation or in the context of many-body perturbation theory (MBPT), whereas CI methods have only occasionally been used. The MC-SCF applications are usually based on the multiconfigurational linear-response approach derived by Dalgaard 1 and Olsen and Jørgensen. 2 It is an direct extension of the simple and rather successful coupled HartreeFock formalism 3,4 in that the perturbed wave function is obtained as the first derivative with respect to the (time-dependent) field strength from a wave function ansatz with predefined configurational structure but field-dependent configuration and orbital expansion coefficients. This "derivative approach" has as well be applied to second-order Møller-Plesset (MP2) wave functions by Rice and Handy 5 and Hättig and He . 6 Perturbation expansions have also been used in a nonderivative "perturbational" approach, that is, by double perturbation theory up to second order in both electron correlation and external perturbation, based on a single field-independent orbital set. 7-10 While this latter method as well as the derivative MP2 method are restricted to ground states which are well approximated by a single closed-shell determinant, the MC-SCF linear response method is rather limited in the amount of dynamic correlation that can be accounted for. We believe that the highly flexible MR-CI method should be a viable tool for treating dynami...

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Section: H 2 -Atomsupporting

confidence: 88%

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂

and

Meyer

1996

J. Phys. Chem.

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“…The dispersion coefficients between linear molecules A and B are related to these properties at imaginary frequencies, by the following integral relations 28 ͑Hartree atomic units are used throughout the article, unless otherwise stated͒:…”

Section: ͑7͒mentioning

confidence: 99%

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Gisbergen

Snijders

Baerends

1995

The Journal of Chemical Physics

339

232

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A method for calculating frequency-dependent polarizabilities and Van der Waals dispersion coefficients, which scales favorably with the number of electrons, has been implemented in the Amsterdam Density Functional package. Time-dependent Density Functional Theory is used within the Adiabatic Local Density Approximation ͑ALDA͒. Contrary to earlier studies with this approximation, our implementation applies to arbitrary closed-shell molecular systems. Our results for the isotropic part of the Van der Waals dispersion energy are of comparable quality as those obtained in TDCHF calculations. The ALDA results for the relative anisotropy of the dipole dispersion energy compare favorably to TDCHF and MBPT results. Two semi-empirical ways to calculate the dispersion energy anisotropy are evaluated. Large bases which include diffuse functions are necessary for a good description of the frequency-dependent properties considered here.

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“…The values of the parameters used here are as follows [103][104][105]: We shall use (6) and (7) below to see if the trace and anisotropy can be approximated by such simple models which will be seen to provide a useful empirical basis to describe diatom polarizabilities.…”

Section: Diatom Polarizabilitymentioning

confidence: 99%

Thermophysical properties and collision-induced light scattering as a probe for gaseous helium interatomic potentials

El-Kader

2012

Molecular Physics

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Isotropic and anisotropic collision-induced light scattering spectra of helium gas at room temperature 294.5 K and at 99.6 K with the second pressure virial coefficients, second acoustic virial coefficients, viscosity and thermal conductivity have been used for deriving the empirical models of the pair-polarizability trace and anisotropy and the interaction potential. Theoretical zeroth and second moments of the binary spectra using various models for the pair-polarizabilities and interatomic potential are compared with the experimental values performed by Le Duff's group. In addition, third pressure virial coefficients, isotopic thermal factors, self diffusion coefficients, second virial dielectric constants and second Kerr coefficients calculated for these models are compared with experimental ones. The results show that these models are the most accurate models reported to date for this system.

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Dipole, quadrupole, octupole, and dipole–octupole polarizabilities at real and imaginary frequencies for H, HE, and H₂ and the dispersion‐energy coefficients for interactions between them

Cited by 117 publications

References 38 publications

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Thermophysical properties and collision-induced light scattering as a probe for gaseous helium interatomic potentials

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Dipole, quadrupole, octupole, and dipole–octupole polarizabilities at real and imaginary frequencies for H, HE, and H2 and the dispersion‐energy coefficients for interactions between them

Cited by 117 publications

References 38 publications

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H2

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H2

A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Thermophysical properties and collision-induced light scattering as a probe for gaseous helium interatomic potentials

Contact Info

Product

Resources

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Dipole, quadrupole, octupole, and dipole–octupole polarizabilities at real and imaginary frequencies for H, HE, and H₂ and the dispersion‐energy coefficients for interactions between them

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂

Dynamic Multipole Polarizabilities of the Rare-Gas Atoms Ne, Ar, and Kr and Long-Range Interaction Coefficients of the Rare-Gas Atoms and with H₂