Interatomic potentials, electric properties and spectroscopy of the ground and excited states of the Rb2 molecule: ab initio calculations and effect of a non-resonant field*

@article{Tomza2013InteratomicPE,
  title={Interatomic potentials, electric properties and spectroscopy of the ground and excited states of the Rb2 molecule: ab initio calculations and effect of a non-resonant field*},
  author={Michał Tomza and Wojciech Skomorowski and Monika Musiał and Rosario Gonz'alez-F'erez and Christiane P. Koch and Robert Moszynski},
  journal={Molecular Physics},
  year={2013},
  volume={111},
  pages={1781 - 1797}
}
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on ab initio calculations employing the double electron attachment intermediate Hamiltonian Fock space coupled cluster method restricted to single and double excitations for all electronic states of the Rb2 molecule up to 5s+5d dissociation limit of about 26,000 cm−1. In order to… 
View on Taylor & Francis
arxiv.org
51 Citations
Background Citations
1
Methods Citations
1

51 Citations

Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules
Ab initioand analytical studies of the spin-orbit coupling in heteronuclear alkali-metal dimersAB(A, B= Li, Na, K, Rb) at long ranges
The spin-orbit (SO) coupling matrix elements between the excited states of the lightest heteronuclear alkali metal dimers AB(A, B = Li, Na, K, Rb) converging to the first three dissociation limits…
Potential Energy Curves for the Low-Lying Electronic States of K2+ from ab Initio Calculations with All Electrons Correlated.
The electron affinity (EA) calculations based on the equation-of-motion coupled cluster method proved to be an efficient scheme in the treatment of potential energy curves (PECs) for alkali molecular…
Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors
TLDR
Pilot applications to the evaluation of transition dipole moments between the closed-shell-like states (vacuum sector) and those dominated by single excitations of the Fermi vacuum in heavy atoms and simple molecules of heavy element compounds are reported.
High-lying electronic states of the rubidium dimer-Ab initio predictions and experimental observation of the 5(1)Σu(+) and 5(1)Πu states of Rb2 by polarization labelling spectroscopy.
TLDR
Treating the rather irregular progressions observed in the excitation spectra as transitions to single states with (numerous) local perturbations, spectroscopic parameters and potential energy curves are proposed to describe the investigated levels.
Relativistic state‐specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single‐bond dissociation
TLDR
The results are in good accordance with reference theoretical and experimental data which manifests the computational accuracy and efficiency of the new 4c‐IVO‐SSMRPT method, which opens for an improved description of MR systems containing heavy elements.
Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
Theoretical study of spin–orbit and Coriolis coupling among the low-lying states of Rb2 and Cs2
Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method
Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations
...
...

References

SHOWING 1-10 OF 142 REFERENCES
Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects.
State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the SrYb molecule in the Born-Oppenheimer approximation for the electronic ground state and the…
Calculation of potential energy curves for Rb2 including relativistic effects
All-electron relativistic calculations have been performed on the Rb2 molecule. The molecular orbitals are optimized within a spin-free no-pair Hamiltonian formalism and spin-orbit coupling is…
Ab initio potential energy curves, transition dipole moments and spin–orbit coupling matrix elements for the first twenty states of the calcium dimer
State-of-the-art ab initio techniques have been applied to compute the potential energy curves of the calcium diatom in the Born–Oppenheimer approximation for the first twenty singlet and triplet…
Transition dipole moments between the low-lying Ω(g,u)(+∕-) states of the Rb2 and Cs2 molecules.
TLDR
Equilibrium distances, transition energies, rotational constants, and harmonic frequencies as well as depths of wells and heights of barriers are reported for all the molecular states investigated in Hund's cases (a and (c).
Theoretical spectroscopy of the calcium dimer in the AΣu+1, cΠu3, and aΣu+3 manifolds: An ab initio nonadiabatic treatment
Nonadiabatic theory of molecular spectra of diatomic molecules is presented. It is shown that in the fully nonadiabatic framework, the rovibrational wave functions describing the nuclear motions in…
Dispersion forces and long-range electronic transition dipole moments of alkali-metal dimer excited states.
  • Marinescu, Dalgarno
  • Physics
    Physical review. A, Atomic, molecular, and optical physics
  • 1995
TLDR
A formalism of degenerate perturbation theory is presented, in which the initial basis set of functions is fully adapted to the perturbations, and an extension of the Dalgarno-Lewis method is developed in order to handle the radial matrix elements which involves a reduced Green`s function for real and complex energies.
Calculations of static dipole polarizabilities of alkali dimers: prospects for alignment of ultracold molecules.
TLDR
It is 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.
Long-range interactions between an atom in its ground S state and an open-shell linear molecule.
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a nonzero projection of the electronic orbital angular momentum is presented.…
Hyperfine, rotational, and vibrational structure of the a 3 Σ u + state of Rb 87 2
We have performed high-resolution two-photon dark-state spectroscopy of an ultracold gas of Rb molecules in the triplet ground state at a magnetic field of about 1000 G. The vibrational ladder as…
Cold collisions of ground-state calcium atoms in a laser field: A theoretical study
State-of-the-art ab initio techniques have been applied to compute the potential-energy curves for the ground X {sup 1}{sigma}{sub g}{sup +} and excited {sup 1}{pi}{sub g}(4s3d) states of the calcium…
...
...