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The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms
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10.1063/1.3691891
/content/aip/journal/jcp/136/10/10.1063/1.3691891
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3691891
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Tables

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Table I.

The dispersion constants (in a.u.) for homonuclear trimers consisting of either hydrogen, helium, or lithium. All other dispersion coefficients are given by the symmetry conditions as described in the text. The numbers in parentheses are the computational uncertainties arising from incomplete convergence of the basis set. Values for hydrogen are correct to all quoted digits. The numbers in the square brackets denote powers of ten.

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Table II.

The three atom dispersion constants for combinations of H, He, and Li with two like atoms. The other dispersion constants are given by the symmetry relations =, =, and = (in a.u.). The numbers in parentheses are the computational uncertainties arising from the finite basis set size.

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Table III.

The dispersion coefficients for the heteronuclear H–He–Li trimer (in a.u.). The numbers in parentheses are the computational uncertainties arising from incomplete convergence of the basis set.

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Table IV.

Comparison of the Z 111 (in a.u.) parameter for all combinations of the trimers formed by the H, He, and Li with some earlier calculations. The numbers in parentheses are the computational uncertainties arising from incomplete convergence of the basis set.

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Table V.

The three-body dispersion coefficients, Z 111, Z 112, Z 122, and Z 113 (in atomic units) for homonuclear trimers. The f-value distributions for H, He, and Li use Laguerre type orbitals (H) or Hylleraas basis functions (He and Li) to describe the ground and excited state spectra. Dispersion coefficients for the H, He, and Li trimers are given to additional significant digits in Table I. The heavier gas f-value distributions use pseudo-oscillator strength distributions, (Refs. 27,28,44) while those for the other atoms come from CICP calculations. Results in the Midzuno-Kihara (MK) approximation (Refs. 35,36) use the present oscillator strength distributions to compute the underlying α d and C 6 needed as input. The numbers in the square brackets denote powers of ten.

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Table VI.

The three-body dispersion coefficients (in atomic units), for the X–He–He systems containing two helium atoms. The sources for the f-values distributions are the same as those in Table V. The dispersion coefficients involving H and Li are given with additional significant digits in Table II. Results in the MK approximation (Refs. 35,36) use the present oscillator strength distributions to compute the underlying α d and C 6 needed as input. The numbers in the square brackets denote powers of ten.

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Table VII.

The three-body dispersion coefficients (in atomic units) for systems containing two neon atoms and two argon atoms. The sources for the f-values distributions are the same as those in Table V. Results in the MK approximation (Refs. 35,36) use the present oscillator strength distributions to compute the underlying α d and C 6 needed as input. The numbers in the square brackets denote powers of ten.

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Table VIII.

The three-body dispersion coefficients (in atomic units), for systems containing two krypton or two xenon atoms. The sources for the f-values distributions are the same as those in Table V. Coefficients in the MK approximation (Refs. 35,36) use the present oscillator strength distributions to compute the underlying α d and C 6 needed as input. The numbers in the square brackets denote powers of ten.

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/content/aip/journal/jcp/136/10/10.1063/1.3691891
2012-03-09
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The long-range non-additive three-body dispersion interactions for the rare gases, alkali, and alkaline-earth atoms
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3691891
10.1063/1.3691891
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