Electronic Polarizabilities of the Alkali Atoms. II

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold lithium or rubidium atom and a strontium ion are discussed, as well as the formation of stable molecular ions.

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“…[66]), as pointed out in Ref. [78]. Our results are reported in Table I for the 5s, 4d, 6s, 5d, and 5p levels.…”

Section: Computational Approachsupporting

confidence: 67%

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions

Aymar

Guérout

Dulieu

2011

The Journal of Chemical Physics

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“…47 They have been employed in a variety of ways to compute the polarizabilities. [13][14][15][16][17][48][49][50] In the present work we use simple analytic wave functions which enable us to calculate all matrix elements and obtain polarizabilities and two-and three-body dispersion coefficients essentially of any order. It may be noted that the polarizabilities may be calculated by solving appropriate inhomogeneous differential equations.…”

Section: Introductionmentioning

confidence: 99%

Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences

Patil

Tang

1997

The Journal of Chemical Physics

134

101

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Using simple wave functions based on the asymptotic behavior and on the binding energies of the valence electron, we have evaluated multipolar matrix elements. They allow us to obtain polarizabilities up to ␣ 12 of Li, Na, K, Rb, Cs, Be ϩ , Mg ϩ , Ca ϩ , Sr ϩ , Ba ϩ , and dispersion coefficients of homonuclear and heteronuclear interactions from c 6 to c 24 . Comparisons with previously determined low order quantities show that this approach is capable of yielding quite useful values for these quantities.

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“…The time-dependent analogue of the CPKS is given by the Sternheimer equations [37][38][39][40][41]. Now, the variation of Downloaded by [Umeå University Library] at 16:17 05 April 2015 the Kohn-Sham potential is given by…”

Section: Polarisability Density Via Time-dependent Density Functionalmentioning

confidence: 99%

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

et al. 2015

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We investigate the local polarisability or polarisability density using both a conceptual density functional theory approach based on the linear response function and time-dependent density functional theory. Using a zero frequency in the latter, we can immediately compare both approaches. Using an analytical expression for the linear response kernel, we are able to systematically analyse α(r) throughout the periodic table. An extension to molecules is also made with a study of the CO molecule retrieving the connection between local softness and local polarisability. IntroductionConceptual density functional theory (conceptual DFT [1,2]) provides us with a strong formal basis for various well-known chemical concepts. Since chemical reactions can be thought of as perturbations of a system in its number of electrons N and/or its external potential v(r), conceptual DFT, also known as chemical reactivity theory, can therefore be thought of as the study of the electronic energy functional E[N ; v(r)]. Rather than studying the energy in its entirety, one can study the response of the energy with respect to variations in the number of electrons and/or the external potential by looking at the Taylor expansion of the energy (see Equation (3) in Section 2.1).One can then identify the (mixed) derivatives of E with respect to N and v(r), (δ n + m E/∂N n δv m ), with response functions or reactivity indices [2,3]. The two derivatives with n + m = 1 -being the electronic density, corresponding to (n = 0, m = 1), and the electronic chemical potential, corresponding to (n = 1, m = 0) -have been studied intensively before. The same holds for two of those with n + m = 2, specifically the chemical hardness, (n = 2, m = 0), and the Fukui function, (n = 1, m = 1), as well as for some of those with n + m = 3, specifically the hyperhardness, (n = 2, m = 0), and the dual descriptor, (n = 2, m = 1). For a review, see Geerlings and De Proft [3]. In contrast to these derivatives, the final one with n + m = 2, corresponding to (n = 0, m = 2), has received less attention. This index is known as the linear response kernel χ (r, r ). Note that although there has not been much focus on the chemistry

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Electronic Polarizabilities of the Alkali Atoms. II

Cited by 71 publications

References 64 publications

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions

Structure of the alkali-metal-atom + strontium molecular ions: Towards photoassociation and formation of cold molecular ions

Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

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