Theoretical study of the CsH molecule: adiabatic and diabatic potential energy curves and dipole moments

Zrafi, Wissem; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1088/0953-4075/39/18/011

Cited by 48 publications

(71 citation statements)

References 39 publications

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“…[27], which improve previous results [28,29]. A full valence configuration-interaction calculation has been performed reducing the cesium atom to a single-electron atom with a pseudopotential.…”

Section: Electronic Potentialssupporting

confidence: 70%

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

2014

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Inelastic cross sections for the excitation, deexcitation, ion-pair formation, and mutual neutralization processes in cesium-hydrogen collisions Cs(6s,6p,5d,7s) + H and Cs + + H − are calculated by means of the recently proposed branching-probability-current method and the recently calculated accurate ab initio adiabatic potential energies. Scattering calculations are performed in the low-energy range from 0.01 eV to 1 keV. It is shown that among the endothermic processes, the highest values of the partial cross sections correspond to the ion-pair formation processes with the maximum values up to 23Å 2 . Among the exothermic processes in the low-energy range, the largest partial cross section corresponds to the mutual neutralization process into the Cs(5d) + H final state.

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Section: Electronic Potentialssupporting

confidence: 70%

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

2014

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“…The diabatization method was well explained and tested, first, for the CsH molecule [30] and applied later for the LiH, NaH, KH, and RbH systems [21,[31][32][33][34][35][36]. The determination of the diabatic states, which are linear combinations of the adiabatic states, is founded on the condition that the wave function derivative is equal to zero, by choice of the basis.…”

Section: A Diabatic and Adiabatic Resultsmentioning

confidence: 99%

“…We have used a simple approach based on exploiting the accurate diabatic and adiabatic results determined previously [21,[32][33][34][35][36][37]. We have used a computationally efficient method to determine the nonadiabatic radial coupling matrix elements, which corresponds to the first and the second derivatives of the electronic wave function.…”

Section: Resultsmentioning

confidence: 99%

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First and second derivative of the wave function of the1Σ+states of the KH molecule

Khelifi

2011

Phys. Rev. A

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First and second derivative of the nonadiabatic coupling between the several 1 + adiabatic states of the KH molecule considered from accurate diabatic and adiabatic data have been evaluated. Such derivatives of the electronic wave function are determined through a numerical differentiation of the rotational matrix connecting the diabatic and adiabatic representations. The first as well as the second derivative present many peaks related to ionic-neutral and neutral-neutral coupling between the 1 + states. Such radial coupling has been exploited to calculate the first adiabatic correction, which corresponds to the diagonal term of the second derivative divided by the reduced mass, for the ground and some excited states of the KH molecule. The second adiabatic correction has been determined using the virial theorem. The first adiabatic correction was added to the adiabatic potential energy curves to redetermine the corrected spectroscopic constants and vibrational energy levels. The vibrational shift, which is the difference between the corrected and the adiabatic levels, has been calculated for X, A, C, and D 1 + states of the KH molecule. A shift of some 10 cm −1 is observed for some vibrational levels showing the breakdown of the Born-Oppenheimer approximation.

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“…In this study, CsLi + having only one active electron will be one of the simplest heteromolecular systems, thus reducing the computing time. The present work follows our studies on many diatomic systems, such as KH, RbH, CsH, NaH, and (LiNa and LiNa + ) [20][21][22][23][24], where we used the same techniques. For all of the molecules, a remarkable accuracy was obtained, showing the validity of the approach.…”

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confidence: 99%

Electronic states of CsLi and CsLi+ molecules

2011

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The results of the present many-electron configuration interaction calculations on the cation support the previous core-polarization effective potential calculations. The present calculations on the CsLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. We have used an ab initio approach involving a nonempirical pseudopotential for the Li (1s 2 ) and Cs cores and a core-valence correlation correction. A very good agreement of data from spectroscopic constants for some of the lowest states of the CsLi and CsLi + molecules with those available in recent theoretical works has been obtained. The existence of numerous avoided crossings between electronic states of 2 Σ + and 2 Π symmetries is related to a charge transfer process between the two ionic CsLi + and LiCs + systems.Introduction. The research on ultracold molecules presents a current and great challenge to a spectroscopic study of alkali dimers because of both their importance in the cooling and trapping of atoms [1, 2] and molecules [3][4][5][6] and the role in high-precision spectroscopy [7][8][9]. Ultracold molecules should prove to be useful in spectroscopy and the study of molecular structure, especially in ultrahigh resolution spectroscopy which requires cold and trapped samples. Neutral-atom collisions at ultracold temperatures may be characterized by s-wave scattering lengths. Collisions of ions and atoms involve higher-order partial waves because of the long-range attractive polarization forces and differ due to the charge transfer.Another especially promising area will be the study of collisions between ultracold molecules in a regime where they will behave like waves, which perhaps may give rise to new chemistry [10][11][12]. Cooling and manipulating the cold molecules is likely to open up new branches of research. There are experiments aimed at studying polar molecular systems in order to measure the electron's permanent electric dipole moment (EDM), the lifetime of long-lived energy levels, and the effects of dipole-dipole interactions on the molecular sample properties [13]. Recent advances in precision control of an optical spectrum emitted by a femtosecond laser have made a revolutionary impact on the fields of optical frequency metrology (via self-referenced, ultra-broad bandwidth frequency combs) and ultrafast optical science (via carrier-envelope phase stabilized pulse trains). These advances have, in effect, provided an entirely new class of optical sources available for experimental investigations, which are the femtosecond lasers + cold atoms/molecules. The use of pseudopotentials for Li and Cs cores reduces the number of active electrons to only one valence electron, where a self-consistent field (SCF) calculation produces the exact energy in the basis and the main source of errors corresponds to the basis-set limitations. Furthermore we correct the energy by taking into account the core-core

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Theoretical study of the CsH molecule: adiabatic and diabatic potential energy curves and dipole moments

Cited by 48 publications

References 39 publications

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

Theoretical study of electronic excitation, ion-pair formation, and mutual neutralization in cesium-hydrogen collisions

First and second derivative of the wave function of the1Σ+states of the KH molecule

Electronic states of CsLi and CsLi+ molecules

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