Evaluation of the Volume Effect in the Core–Core Interaction Energy for Alkali Diatomics

Jeung, Gwang‐Hi

doi:10.1006/jmsp.1996.7209

Cited by 23 publications

(23 citation statements)

References 18 publications

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“…Rescaled SOCME from NaRb is used. For heavy molecules (RbCs, KRb, KCs) we have also added the short range core-core repulsion from [62] to the ab initio PECs. This term is less important for lighter molecules.…”

Section: Appendix A: Molecular Datamentioning

confidence: 99%

Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

Véxiau

Lepers

Aymar

et al. 2015

The Journal of Chemical Physics

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We have calculated the isotropic C6 coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state X(1)Σ(+). We consider the ten species made up of (7)Li, (23)Na, (39)K, (87)Rb, and (133)Cs. Following our previous work [Lepers et al., Phys. Rev. A 88, 032709 (2013)], we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it is applied for each of the three contributions to the sum-over-state formula. Our results are particularly relevant in the context of inelastic and reactive collisions between ultracold bialkali molecules in deeply bound or in Feshbach levels.

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Section: Appendix A: Molecular Datamentioning

confidence: 99%

Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

Véxiau

Lepers

Aymar

et al. 2015

The Journal of Chemical Physics

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“…This is probably due to the short-range repulsion between the Rb + and the Sr 2+ cores which is not automatically included the FCI/ECP+CPP approach invloving large cores. This contribution can be represented by an exponential expression [70,71] fitted on the Hartree-Fock energy of the RbSr 3+ system.…”

Section: The Ground State Properties Of Rbsrmentioning

confidence: 99%

Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

2014

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This paper deals with the electronic structure of RbSr, a molecule possessing both a permanent magnetic and electric dipole moment in its own frame allowing its manipulation with external fields. Two complementary ab-initio approaches are used for the ground and lowest excited states: first, an approach relying on optimized effective core potentials with core polarization potentials based on a full configuration interaction involving three valence electrons, and second, an approach using a small-size effective core potential with 19 correlated electrons in the framework of coupled-cluster theory. We have found excellent agreement between these two approaches for the ground state properties including the permanent dipole moment. We have focused on studies of excited states correlated to the two lowest asymptotes Rb(5p 2 P )+Sr(5s 2 1 S) and Rb(5s 2 S)+Sr(5s5p 3 P ) relevant for ongoing experiments on quantum degenerate gases. We present also the Hund c) case potential curves obtained using atomic spin-orbit constants. These potential curves are an excellent starting point for experimental studies of molecular structure of RbSr using high-resolution spectroscopy.

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“…While neglecting the inner electron-electron interactions is a widely accepted simplification, the polarization effects between the atomic core and the valence region, 37 as well as atomic core interactions in molecules, 38 are of concern and were thoroughly discussed in the past. The introduction of semiempirical core polarization potentials for Stuttgart/Köln basis sets is recommended only for one-electron ͑or "large"͒ ECP basis sets such as ECP18SDF but not for those used in this paper.…”

Section: Basis Set Considerationsmentioning

confidence: 99%

On the doublet states of the potassium trimer

Hauser

Callegari

Soldán

et al. 2008

The Journal of Chemical Physics

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The potassium trimer is investigated in its lowest electronic doublet states, employing several high-level ab initio methods (coupled cluster with single, double, and noniterative triple excitations, multiconfiguration self-consistent field, and multireference Rayleigh-Schrodinger perturbation theory of second order). One-dimensional cuts through the lowest 12 electronic states at C(2v) symmetry give insight in the complex electronic structure of the trimer, showing several (pseudo-)Jahn-Teller distortions that involve two or three excited states. Contour plots of the involved molecular orbitals are shown to prove the validity of the shell model frequently used for a qualitative description of metallic clusters.

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Evaluation of the Volume Effect in the Core–Core Interaction Energy for Alkali Diatomics

Cited by 23 publications

References 18 publications

Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

Ground- and excited-state properties of the polar and paramagnetic RbSr molecule: A comparative study

On the doublet states of the potassium trimer

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