Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation

Abstract

The static dipole polarizabilities of two-electron systems confined by a spherical harmonic-oscillator potential ! have been calculated by the coupled-cluster CCSD method. The combined effect of the confining potential ! and the central electrostatic field on the polarizabilities of the quantum dot, and the confined systems, H À , He and Li þ , respectively, have been investigated. The polarizabilities of the quantum dot can be calculated analytically. The polarizability of the 2-electron quantum dot for ! ¼ 0.01 is calculated to be 19 996 au, in perfect agreement with the exact value, 20 000 au. Already medium confinement, ! ¼ 1.0, reduces to 2.00 au. The decrease of the polarizability is smaller for H À ( ¼ 216:1 au for ! ¼ 0.0 and 0.985 au for ! ¼ 1.0), and much smaller for He and Li þ (1.3819 and 0.3813 au for He for ! ¼ 0.0 and ! ¼ 1.0, respectively, and 0.1921 and 0.128 au for Li þ ). The theoretical polarizabilities for unconfined (! ¼ 0.0) H À , He and the Li þ cation are in very good agreement with the best published theoretical and/or experimental data. Our final polarizability for H À , 216:0 AE 0:5 au, appears to be one of the most accurate values published so far. The optimization procedures of basis sets applicable to calculations of polarizabilities of systems confined by a spherical harmonic-oscillator potential are presented.

Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling

“…59͒ and the value ͑Ref. 16͒ ͑see also Ref 67. and references therein͒ referred to in the text for ␣͑Li + ͒.…”

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table

“…29,[39][40][41][42][43][44][45] to find static polarizabilities that we consider to be optimal reference values. These are discussed in Section 1 of the Supplementary Material.…”

Electric properties of molecules confined by the spherical harmonic potential

“…On the other hand, the spherical harmonic potential was used mainly in studies of atomic systems such as He, Be, H − , Li + , F − , Cl − , O 2− , S 2− . The obtained results indicate that increasing the strength of spherical confinement causes a decrease of polarizability and second hyperpolarizability of these systems.…”

“…In recent years, much effort has been devoted to the studies of electric properties of spatially confined atomic and molecular systems. It should be emphasized that the theoretical chemistry contributed a lot to the development of this particular area of science …”