arXiv:physics/0102030 · Physical Review A

High-precision calculations of van der Waals coefficients for heteronuclear alkali-metal dimers

Andrei Derevianko, J. F. Babb, A. Dalgarno

Published Apr 12, 2001• 166 citations

Abstract

van der Waals coefficients for the heteronuclear alkali-metal dimers of Li, Na, K, Rb, Cs, and Fr are calculated using relativistic ab initio methods augmented by high-precision experimental data. We argue that the uncertainties in the coefficients are unlikely to exceed about 1%.

DOI: 10.1103/physreva.63.052704

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arXiv:physics/0102030 · Physical Review A

High-precision calculations of van der Waals coefficients for heteronuclear alkali-metal dimers

Andrei Derevianko, J. F. Babb, A. Dalgarno

Published Apr 12, 2001• 166 citations

arXiv HTML PDF

Abstract

DOI: 10.1103/physreva.63.052704

Related papers

Relativistic many-body calculations of van der Waals coefficients for Yb-Li and Yb-Rb dimers

S. G. Porsev, Marianna S. Safronova, Andrei Derevianko +1 more

We derive the relativistic formulas for the van der Waals coefficients of Yb--alkali-metal dimers that correlate to ground and excited separated-atom limits. We calculate ${C}_{6}$ and ${C}_{8}$ coefficients of particular experimental interest. We also derive a semiempirical formula that expresses the ${C}_{8}$ coefficient of heteronuclear $A+B$ dimers in terms of the ${C}_{6}$ and ${C}_{8}$ coefficients of homonuclear dimers and the static dipole and quadrupole polarizabilities of the atomic states $A$ and $B$ . We report results of calculation of the ${C}_{6}$ coefficients for the Yb-Rb ${}^{3}{P}_{1}^{o}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ and ${}^{1}{S}_{0}+5p{\phantom{\rule{0.16em}{0ex}}}^{2}{P}_{1/2}^{o}$ dimers, and the ${C}_{8}$ coefficients for the Yb-Li ${}^{1}{S}_{0}+2s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ and Yb-Rb ${}^{1}{S}_{0}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ dimers. Uncertainties are estimated for all predicted properties.We derive the relativistic formulas for the van der Waals coefficients of Yb--alkali-metal dimers that correlate to ground and excited separated-atom limits. We calculate ${C}_{6}$ and ${C}_{8}$ coefficients of particular experimental interest. We also derive a semiempirical formula that expresses the ${C}_{8}$ coefficient of heteronuclear $A+B$ dimers in terms of the ${C}_{6}$ and ${C}_{8}$ coefficients of homonuclear dimers and the static dipole and quadrupole polarizabilities of the atomic states $A$ and $B$. We report results of calculation of the ${C}_{6}$ coefficients for the Yb-Rb ${}^{3}{P}_{1}^{o}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ and ${}^{1}{S}_{0}+5p{\phantom{\rule{0.16em}{0ex}}}^{2}{P}_{1/2}^{o}$ dimers, and the ${C}_{8}$ coefficients for the Yb-Li ${}^{1}{S}_{0}+2s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ and Yb-Rb ${}^{1}{S}_{0}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}$ dimers. Uncertainties are estimated for all predicted properties.

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arXiv:physics/0108047Physical Review AJan 11, 200283 citations

We derive the relativistic formulas for the van der Waals coefficients of Yb--alkali-metal dimers that correlate to ground and excited separated-atom limits. We calculate

{C}_{6}

and

{C}_{8}

coefficients of particular experimental interest. We also derive a semiempirical formula that expresses the

{C}_{8}

coefficient of heteronuclear

A+B

dimers in terms of the

{C}_{6}

and

{C}_{8}

coefficients of homonuclear dimers and the static dipole and quadrupole polarizabilities of the atomic states

A

and

B

. We report results of calculation of the

{C}_{6}

coefficients for the Yb-Rb

{}^{3}{P}_{1}^{o}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}

and

{}^{1}{S}_{0}+5p{\phantom{\rule{0.16em}{0ex}}}^{2}{P}_{1/2}^{o}

dimers, and the

{C}_{8}

coefficients for the Yb-Li

{}^{1}{S}_{0}+2s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}

and Yb-Rb

{}^{1}{S}_{0}+5s{\phantom{\rule{0.16em}{0ex}}}^{2}{S}_{1/2}

dimers. Uncertainties are estimated for all predicted properties.

The van der Waals coefficients,

{C}_{6},{C}_{8},

and

{C}_{10}

for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient,

{D}_{8}

and the three-body coefficient,

{C}_{9}

are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution.

In this paper, we have calculated the values of the

{\mathrm{C}}_{6}

coefficients and the anisotropy parameters $\ensuremath{\gamma}$ of the leading term of the van der Waals interactions between molecular hydrogen and alkali-metal atoms from Li to Fr. The uncertainties in our results are less than

2%.

Relativistic many-body calculations of van der Waals coefficients

{C}_{6}

for dimers correlating to two ground-state alkaline-earth-metal atoms at large internuclear separations are reported. The following values and uncertainties were determined:

{C}_{6}=214(3)

for Be, 627(12) for Mg, 2221(15) for Ca, 3170(196) for Sr, and 5160(74) for Ba in atomic units.