<i>Ab initio</i>adiabatic and diabatic energies and dipole moments of the RbH molecule

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

doi:10.1103/physreva.65.042513

Cited by 44 publications

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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%

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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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Section: A Diabatic and Adiabatic Resultsmentioning

confidence: 99%

“…Furthermore, the effect of the correction on the spectroscopic constants and the vibrational energy levels are analyzed. The adiabatic and diabatic potential energy curves and also the diabatization method were presented and analyzed previously [21,[31][32][33][34][35][36]. This paper is organized as follows.…”

Section: Introductionmentioning

confidence: 99%

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

Khelifi

2011

Phys. Rev. A

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“…A good agreement was found between our R e values for the 3, 5, and 6, showing a good agreement between the two calculations. In our work the 2, 4, and 7 Σ + states have been found to be attractive with respective potential wells of 2022 21,. 1898.81, 350.07, and 1163.60 cm -1 at 12.37a 0 , 19.19a 0 , 31.19a 0 , and 30.92a 0 equilibrium distances, which agreed with the values of…”

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confidence: 98%

“…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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“…In the adiabatic approximation, the diatomic-molecule dipole moment is a function µ(R) of an internuclear separation R. At present, the extent to which the function µ(R) of alkali metal hydrides is studied is essentially different. The dipole-moment function of the LiH molecule is investigated fairly well [11][12][13][14][15][16][17], whereas only a few works are concerned with the investigation of the function µ(R) for other hydrides (NaH [18][19][20], KH [20,21], RbH [20,22] and CsH [20]). …”

Section: Introductionmentioning

confidence: 99%

A dipole-moment function of MeH molecules (Me = Li, Na, K))

et al. 2007

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The dipole-moment functions of the ground states of LiH, NaH, and KH molecules at small internuclear separations are calculated. Based on these calculations, the dipole-moment functions of molecules under consideration are derived for a wide range of internuclear separations. To this end, use was made of the cubic spline interpolation of the dipole-moment functions calculated in this work and those known ab initio.

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Ab initioadiabatic and diabatic energies and dipole moments of the RbH molecule

Cited by 44 publications

References 34 publications

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

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

Electronic states of CsLi and CsLi+ molecules

A dipole-moment function of MeH molecules (Me = Li, Na, K))

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