Construction of analytic functions for the potential energy curves, dipole moments, and transition dipole moments of RbBe and CsBe molecules

You, Yang; Yang, Chuan‐Lu; Wang, Meishan; Wang, Lizhi

doi:10.1016/j.jqsrt.2015.06.026

Cited by 12 publications

(15 citation statements)

References 37 publications

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“…Be, Mg, and Sr in periodic table belongs to group II, the properties of AEM-Alk are similar. R e and D e for the ground state of LiBe, NaBe, RbBe, and CsBe molecules are 2.607, [13] 3.052, [13] 3.762, [19] 4.049 Å, [19] and 2340, [13] 1129.2, [13] 761.2, [19] and 418.6 cm −1 [19] The PECs for the 3 2 Σ + electronic state are studied for the first time. We have given the spectroscopic parameters based on inner electrons correlation.…”

Section: Statesmentioning

confidence: 99%

“…Therefore, KBe 033101-4 has a sizable dipole moment, but LiYb does not. For Alk-Be series, the dipole moments are 2.415, [14] 1.978, [15] 1.748, 1.302, [19] and 1.046 D [19] for the ground state of LiBe, NaBe, KBe, RbBe, and CsBe molecules, respectively. It can be seen that the dipole moments for the ground state decrease with the increase of the atomic weight of Alk.…”

Section: Dipole Moments Transition Dipole Moments and Radiative Lifet...mentioning

confidence: 99%

“…Spectroscopic parameters, rovibrational levels, transition dipole moments, and Franck-Condon factors are also important data in the study of interactions between ultracold molecules. [8,9] Recently, several theoretical investigations have focused on the electronic structures of ultracold molecules, [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] such as MgAlk molecules, [9] SrAlk molecules, [10] AEMLi molecules, [11] KRb, [12] LiBe, [13,14] NaBe, [13,15] KLi, [16] KBe, [17,18] RbBe, [19] CsBe, [19] RbYb, [20] LiYb, [21,22] and our previous works for MgCl, [23] MgBr, [23] BeCl, [24] BeBr, [24] BeI, [25] MgI. [25] There are a few theoretical investigations on the potential energy curves (PECs) of KBe molecule.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Wan

Jin

et al. 2017

Chinese Phys. B

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Section: Statesmentioning

confidence: 99%

Section: Dipole Moments Transition Dipole Moments and Radiative Lifet...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Wan

Jin

et al. 2017

Chinese Phys. B

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“…MLR-type potentials have successfully described spectroscopic data for many electronic states of many diatomic molecules [11, 12, 16-18, 31, 48, 55-72]. It has also become customary to fit ab initio data for diatomic [73][74][75][76][77][78][79] and polyatomic [66,[80][81][82][83][84] systems to MLR models . Therefore, we use the MLR model in this study, and the results here support the idea of the MLR model being a strong candidate for a "universal" model for potential energy curves and surfaces.…”

Section: Mlr Potentialsmentioning

confidence: 99%

Analytic potentials and vibrational energies for Li$_{2}$ states dissociating to $\mbox{Li}\left(2S\right)+\mbox{Li}\left(3P\right)$. Part 1: The $^{2S+1}Π_{u/g}$ states

Dattani

2015

Preprint

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Analytic potentials are built for all four 2S+1 Π u/g states of Li2 dissociating to Li(2S) + Li(3P ): 3b(3 3 Πu), 3B(3 1 Πu), 3C(3 1 Πg), and 3d(3 3 Πg). These potentials include the effect of spin-orbit coupling for large internuclear distances, and include state of the art long-range constants. This is the first successful demonstration of fully analytic diatomic potentials that capture features that are usually considered too difficult to capture without a point-wise potential, such as multiple minima, and shelves. Vibrational energies for each potential are presented for the isotopologues 6,6 Li2, 6,7 Li2, 7,7 Li2, and the elusive 'halo nucleonic molecule' 11,11 Li2. These energies are claimed to be accurate enough for new high-precision experimental setups such as the one presented in [Sebastian et al. Phys. Rev. A, 90, 033417 (2014)] to measure and assign energy levels of these electronic states, all of which have not yet been explored in the long-range region. Measuring energies in the longrange region of these electronic states may be significant for studying the ab initio vs experiment discrepancy discussed in [Tang et al. Phys. Rev. A, 84, 052502 (2014)] for the C3 long-range constant of Lithium, which has significance for improving the SI definition of the second.

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“…Four states of BeK molecule (X 2 Σ + , (2) 2 Σ + , (1) 2 Π and (2) 2 Π) have been theoretically investigated by Xiao et al [3]. As much as, the same states (X 2 Σ + , (2) 2 Σ + , (1) 2 Π and (2) 2 Π) for BeRb and BeCs have been theoretically studied by Yang et al [17]. The few available data for electronic states in literature on the molecules BeK, BeRb and BeCs [1,[17][18][19][20][21] and the expectations of supplying pleasant details for theoretical or experimental studies of these molecules at ultracold temperatures were the powerful motive for profoundly analyzing these molecules 'ground with excited states in relation to their complete spectroscopic and rovibrational study in the current work.…”

Section: Introductionmentioning

confidence: 99%

Theoretical electronic structure with rovibrational calculations of alkali-beryllium molecules BeX (X = K, Rb, Cs)

Awad¹,

Chamieh²,

Korek³

2020

Phys. Scr.

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The low–lying electronic states (doublet and quartet) of the diatomic molecules BeK, BeRb and BeCs have been investigated theoretically based on the ab initio Complete Active Space Self Consistent Field (CASSF), and the Multi-Reference Configuration Interaction with Davidson correction MRCI+ Q. The potential energy (PECs) and dipole moment (DMs) curves have been investigated for the 25, 28, and 24 low-lying electronic states in the representation of 2s+1Λ(+/−) for BeK, BeRb, and BeCs molecules respectively along with the transition dipole moments (TDMs) between the ground state and four excited electronic states, in addition to static dipole polarizability for ground states. The spectroscopic constants, the internuclear distance Re, the rotational constant Be, and the electronic energy Te have been calculated. The vibrational energy Ev, the rotational constant Bv, the centrifugal distortion Dv, and the turning points Rmin and Rmax (up to vibrational level v = 50) were obtained using the canonical function approach. By comparing our data with those given in literature (for several electronic states) shows a good agreement. This work represents investigation of new electronic states for BeX molecules (X = K, Rb and Cs) for the first time.

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Construction of analytic functions for the potential energy curves, dipole moments, and transition dipole moments of RbBe and CsBe molecules

Cited by 12 publications

References 37 publications

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Analytic potentials and vibrational energies for Li$_{2}$ states dissociating to $\mbox{Li}\left(2S\right)+\mbox{Li}\left(3P\right)$. Part 1: The $^{2S+1}Π_{u/g}$ states

Theoretical electronic structure with rovibrational calculations of alkali-beryllium molecules BeX (X = K, Rb, Cs)

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