Calculations of static dipole polarizabilities of alkali dimers. Prospects for alignment of ultracold molecules

Abstract

The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge of their static dipole polarizabilities. In this paper, we computed the variations with internuclear distance and with vibrational index of the static dipole polarizability components of all homonuclear alkali dimers including Fr${}_2$, and of all heteronuclear alkali dimers involving Li to Cs, in their electronic ground state and in their lowest triplet state. We use the same quantum chemistry approach than in our work on dipole moments (M. Aymar and O. Dulieu, J. Chem. Phys. 122, 204302 (2005)), based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective potentials for core polarization. Polarizabilities are extracted from electronic energies using the finite-field method. For the heaviest species Rb${}_2$, Cs${}_2$ and Fr${}_2$ and for all heteronuclear alkali dimers, such results are presented for the first time. The accuracy of our results on atomic and molecular static dipole polarizabilities is discussed by comparing our values with the few available experimental data and elaborate calculations. We found that for all alkali pairs, the parallel and perpendicular components of the ground state polarizabilities at the equilibrium distance $R_e$ scale as $(R_e{)}^3$, which can be related to a simple electrostatic model of an ellipsoidal charge distribution. Prospects for possible alignment and orientation effects with these molecules in forthcoming experiments are discussed.

arXiv commentAccepted for publication in J Chem Phys

References in corpus (22)

• Quantum computation with trapped polar molecules
• Bose-Einstein condensation in trapped dipolar gases
• Optical Production of Ultracold Polar Molecules
• Quo vadis, cold molecules? - Editorial review
• High-precision calculations of dispersion coefficients, static dipole polarizabilities, and atom-wall interaction constants for alkali-metal atoms
• Calculation of accurate permanent dipole moments of the lowest ${}^{1,3}{\Sigma }^{+}$ states of heteronuclear alkali dimers using extended basis sets
• Relativistic many-body calculations of energy levels, hyperfine constants, electric-dipole matrix elements and static polarizabilities for alkali-metal atoms
• Experimental investigation of ultracold atom-molecule collisions
• Atom-molecule collisions in an optically trapped gas
• Production of cold formaldehyde molecules for study and control of chemical reaction dynamics with hydroxyl radicals
• The X${}^1{\Sigma }^{+}$ and a${}^3{\Sigma }^{+}$ states of LiCs studied by Fourier-transform spectroscopy
• Two-dimensional trapping of dipolar molecules in time-varying electric fields
• Formation of ultracold LiCs molecules
• Spectroscopy of Ultracold, Trapped Cesium Feshbach Molecules
• Controlling Polar Molecules in Optical Lattices
• Measurement of the electric polarizability of lithium by atom interferometry
• Cold free radical molecules in the laboratory frame
• Resonator-Enhanced Optical Dipole Trap for Fermionic Lithium Atoms
• Electronic properties of Francium diatomic compounds and prospects for cold molecule formation
• Water vapor at a translational temperature of one kelvin
• Saturation of Cs2 Photoassociation in an Optical Dipole Trap
• Photoassociation inside an optical dipole trap: absolute rate coefficients and Franck-Condon factors

Cited by in corpus (75)

• Manipulation of Molecules with Electromagnetic Fields
• Formation and interactions of cold and ultracold molecules: new challenges for interdisciplinary physics
• Assembly of a rovibrational ground state molecule in an optical tweezer
• Production of a dual-species Bose-Einstein condensate of Rb and Cs atoms
• The ground state of the polar alkali-Strontium molecules: potential energy curve and permanent dipole moment
• Ultracold polar molecules near quantum degeneracy
• Universal ultracold collision rates for polar molecules of two alkali-metal atoms
• Biaxial nematic phases in ultracold dipolar Fermi gases
• Interatomic potentials, electric properties, and spectroscopy of the ground and excited states of the Rb_2 molecule: Ab initio calculations and effect of a non-resonant field
• Molecular spectroscopy for ground-state transfer of ultracold RbCs molecules
• Universalities in ultracold reactions of alkali polar molecules
• Quantum Simulations of Extended Hubbard Models with Dipolar Crystals
• Van der Waals coefficients for systems with ultracold polar alkali-metal molecules
• Formation of molecular ions by radiative association of cold trapped atoms and ions
• Simulating quantum magnets with symmetric top molecules
• Emergent Time Scale in Entangled Quantum Dynamics of Ultracold Molecules in Optical Lattices
• Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions
• Chemical reactions of ultracold alkali-metal dimers in the lowest-energy ${}^3\Sigma$ state
• Long-range interactions between polar alkali-metal diatoms in external electric fields
• Optical trapping of ultracold dysprosium atoms: transition probabilities, dynamic dipole polarizabilities and van der Waals $C_6$ coefficients
• The Hyperfine Molecular Hubbard Hamiltonian
• Quantum Langevin model for exoergic ion-molecule reactions and inelastic processes
• Interactions and chemical reactions in ionic alkali-metal and alkaline-earth-metal diatomic $A{B}^{+}$ and triatomic $A_2{B}^{+}$ systems
• Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom
• Dipole Polarizability of Alkali-Metal (Na, K, Rb) - Alkaline-Earth-Metal (Ca,Sr) Polar molecules - Prospects of Alignment
• Cavity-Enhanced Rayleigh Scattering
• Electronic structure of the Magnesium hydride molecular ion
• Ground and excited state properties of the polar and paramagnetic RbSr molecule: a comparative study
• Charge transfer in the cold Yb${}^{+}$ + Rb collisions
• Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
• Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers
• Product state control of bi-alkali chemical reactions
• Ab initio properties of the NaLi molecule in the $a^3{\Sigma }^{+}$ electronic state
• High resolution photoassociation spectroscopy of the ${}^6$Li${}_2$ $1^3{\Sigma }_g^{+}$ state
• Rydberg atom mediated non-destructive readout of collective rotational states in polar molecule arrays
• Quantum-State-Sensitive Detection of Alkali Dimers on Helium Nanodroplets by Laser-Induced Coulomb Explosion
• Long range interactions between like homonuclear alkali metal diatoms
• Impact of Electric Fields on Highly Excited Rovibrational States of Polar Dimers
• Anisotropic blockade using pendular Rydberg butterfly molecules
• Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules
• Optimal trapping wavelengths of Cs${}_2$ molecules in an optical lattice
• Probing weakly-bound molecules with nonresonant light
• Anyonic molecules in atomic fractional quantum Hall liquids: a quantitative probe of fractional charge and anyonic statistics
• Ultracold magnetically tunable interactions without radiative charge transfer losses between Ca${}^{+}$, Sr${}^{+}$, Ba${}^{+}$, and Yb${}^{+}$ ions and Cr atoms
• Laser-induced Coulomb Explosion Imaging of Alkali Dimers on Helium Nanodroplets
• Formation of ultracold dipolar molecules in the lowest vibrational levels by photoassociation
• Strong-Field Polarizability-Enhanced Dissociative Ionization
• Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms
• Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically
• Shaping interactions between polar molecules with far-off-resonant light
• Nonadiabatic Laser-Induced Alignment Dynamics of Molecules on a Surface
• Photoassociation of a cold atom-molecule pair II: second order perturbation approach
• Multi-channel modeling and two photon coherent transfer paths in NaK
• Topology of surfaces for molecular Stark energy, alignment and orientation generated by combined permanent and induced electric dipole interactions
• Polarizability of ultracold ${\text{Rb}}_2$ molecules in the rovibrational ground state of ${\mathrm{a}}^3{\Sigma }_u^{+}$
• Population redistribution in optically trapped polar molecules
• Supersymmetric factorization yields exact solutions to the molecular Stark effect problem for "stretched" states
• Ab initio calculations of spectroscopic constants and properties of BeLi +
• Interaction between polar molecules subject to a far-off-resonant optical field: Entangled dipoles up- or down-holding each other
• Dynamical process of optically trapped singlet ground state ${}^{85}$Rb${}^{133}$Cs molecules produced via short-range photoassociation
• Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
• Ultracold atom-dimer long-range interactions beyond the $1/R^n$ expansion
• Core repulsion effects in alkali trimers
• Driving the formation of the RbCs dimer by a laser pulse. A nonlinear dynamics approach
• Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides
• Magnetic properties and quench dynamics of two interacting ultracold molecules in a trap
• $C_6$ coefficients for interacting Rydberg atoms and alkali-metal dimers
• Long-range three-body atom-diatom potential for doublet Li${}_3$
• A Comparative Analysis of Non-relativistic and Relativistic Calculations of Electric Dipole Moments and Polarizabilities of Heteronuclear Alkali Dimers
• Time-resolved Coulomb explosion imaging of vibrational wave packets in alkali dimers on helium nanodroplets
• Formation of RbCs dimers using an elliptically polarized laser pulse
• Ultracold and dense samples of ground-state molecules in lattice potentials
• Product-state distribution after isotopic substitution in ultracold atom-molecule collisions
• Entanglement creation in cold molecular gases using strong laser pulses
• Analysis of polarizability measurements made with atom interferometry