Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences

Anisotropy of the static dipole polarizability induced by the spin–orbit interaction: the S-state atoms N–Bi, Cr, Mo and Re

Alexei A. Buchachenko

Published Nov 17, 2010• 18 citations

Abstract

A systematic ab initio study is performed on the ground state static dipole polarizabilities of the 2 S +1 S, S >1/2, atoms from N to Bi, Cr, Mo, Mn, Tc and Re. The benchmark scalar-relativistic values of the scalar polarizability components are obtained using the coupled cluster method. The spin–orbit configuration interaction calculations are carried out for the anisotropic (tensor) polarizability components of these atoms (except Mn and Tc) that arise from the second-order spin–orbit interaction. The tensor polarizabilities are calculated for the first time and found to increase from 10 −5 (N) to 3.8 atomic units (Bi) approximately as the fourth power of the nuclear charge. The simple correlations and implication to magnetic trapping of cold atoms are discussed.

DOI: 10.1098/rspa.2010.0440

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Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences

Anisotropy of the static dipole polarizability induced by the spin–orbit interaction: the S-state atoms N–Bi, Cr, Mo and Re

Alexei A. Buchachenko

Published Nov 17, 2010• 18 citations

Publisher

Abstract

DOI: 10.1098/rspa.2010.0440

Related papers

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Using the relativistic coupled-cluster method, we calculate the static dipole polarizabilities of the

6p

7s

7p

8s

8p

, and

6d

states and the dynamic dipole polarizabilities of the

6p

and

7s

states of the thallium atom. The trivalent thallium atom is computationally treated as a monovalent system, together with all linear and nonlinear terms of single- and double-cluster operators included in the correlation calculations. We observe that the dominating contributions to the static scalar polarizabilities of the

7{s}_{1/2}

7{p}_{1/2}

8{p}_{1/2}

, and

8{p}_{3/2}

states are from one or two specific transitions. The matrix elements of these specific transitions can be determined by combining the experimental values of relevant static scalar polarizabilities. A number of magic wavelengths for the

6{p}_{1/2}

7s

and

6{p}_{3/2}

7s

transitions in the range of 488--1300 nm and the longest tune-out wavelength of the ground state are determined. These magic wavelengths and tune-out wavelength may be useful for further thallium experiments. Experimental measurements of the magic wavelengths near 1245 nm would give estimates of the

7{s}_{1/2}

7{p}_{1/2}

and

7{s}_{1/2}

7{p}_{3/2}

transition matrix elements and their ratio. Furthermore, lifetimes of many excited states, as well as the Stark-induced scalar and vector dipole polarizabilities for the

6{p}_{1/2}

7{p}_{1/2}

transition, are also evaluated and compared with available theoretical and experimental values.

The scalar and tensor dynamic polarizabilities of the first excited

^{2}P_{1∕2,3∕2}

states of the alkali-metal atoms

\mathrm{Na}

\mathrm{K}

, and

\mathrm{Rb}

are calculated using relativistic many-body perturbation theory. Comparison with experimental measurements of the static polarizabilities suggests that the errors in the theoretical predictions do not exceed 1%. The dynamic polarizabilities at imaginary frequencies are employed to calculate the long-range van der Waals coefficients for the interaction of ground-state helium atoms with the excited alkali-metal atoms to a probable error of less than 2%.

X

(

X=\mathrm{Be}

, Mg, Ca, Sr, Ba), and chromium--ytterbium, CrYb, molecules in the Born-Oppenheimer approximation for the high-spin ${X}^{7}{\ensuremath{\Sigma}}^{+}$ electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the Douglas-Kroll-Hess Hamiltonian or energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between the atoms at large interatomic distances

{C}_{6}

are also reported. The molecules under investigation are examples of species possessing both large magnetic and electric dipole moments making them potentially interesting candidates for ultracold many-body physics studies.