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

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

doi:10.1063/1.1436467

Cited by 32 publications

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“…[9] . Moreover, the values are considerably better than the theoretical values of 293.1 and 801 cm −1 given by Ross et al [28] and Khelifi et al [8] , respectively. Using schemes 2 and 3, the R e s obtained are close to those of Ross et [9] .…”

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confidence: 39%

“…Lee et al calculated the 1 Σ + and 3 Σ + states of KH which were dissociated into the 4s-6p states of K at the level of the configuration interactions and found that most of states show the undulating potential curves [7] . Khelifi et al performed ab initio adiabatic and diabatic studies of the KH molecular for all the states below the ionic limit [i.e., K(4s, 4p, 5s, 3d, 5p, 4d, 6s, and 4f)+H(1s)] in 1 Σ + and 3 Σ + symmetries at the level of full valence CI approaches [8] . They presented the spectroscopic constants for the states and obtained seven vibrational levels of B 1 Π.…”

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Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

Liang¹,

Yang²,

Wang³

2011

中国光学快报

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Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B 1 Π state of KH molecule. To investigate the correlation effect of core-valence electrons, five schemes are employed which include the different correlated electrons and different active spaces. The PECs are fitted into analytical potential energy functions (APEFs). The spectroscopic parameters, ro-vibrational levels, and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data. The molecular properties for B 1 Π obtained in this letter, which are better than those available in literature, can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.OCIS . Jeung et al. proposed the perturbative treatment of core-valence correlation effects. Results show that the valence correlation slightly diminishes the core-valence correlation which plays a very important role in the spectroscopy of KH for the ground state [5] . To test the iterative difference dedicated configuration interaction method, García et al. calculated the three lowest Σ + potential curves of KH at the level of CAS-MP2 and obtained the spectroscopic parameters within 0.1 eV which differs with the experimental values [6] . Lee et al. calculated the 1 Σ + and 3 Σ + states of KH which were dissociated into the 4s-6p states of K at the level of the configuration interactions and found that most of states show the undulating potential curves [7] . Khelifi et al. performed ab initio adiabatic and diabatic studies of the KH molecular for all the states below the ionic limit [i.e., K(4s, 4p, 5s, 3d, 5p, 4d, 6s, and 4f)+H(1s)] in 1 Σ + and 3 Σ + symmetries at the level of full valence CI approaches [8] . They presented the spectroscopic constants for the states and obtained seven vibrational levels of B 1 Π. In contrast to the intense interest in Σ + states, relatively minimal attention has been accorded on B 1 Π state. Recently, Lee et al. observed the B 1 Π excited state for the first time [9] and obtained several ro-vibrational levels and spectroscopic constants which could be used as a reference standard for theoretical calculation. The theoretical results in literature clearly deviate from the new experimental values. This implies that there is still space to perform high-level calculations for the state. Thus, in this letter, PECs for the B 1 Π state are calculated using multi-reference configuration-interaction method (MRCI) [10,11] and large basis set. The large active space effect of core-valence correlation is emphasized. The PECs are fitted to the analytical potential energy functions (APEFs) for further analysis. The quality of the APEFs is evaluated by comparing the vibrational levels and the spectroscopic properties determined based on them with the available experimental values.The PECs of B 1 Π of KH are calculated with the internal contracted MRCI method. This is preceded by multiconfiguration self-consistent-field calculations [...

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Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

Liang¹,

Yang²,

Wang³

2011

中国光学快报

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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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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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“…The realization of the complete configuration interaction is thus easily allowed. This study has been performed using the Toulouse package code …”

Section: Methodsmentioning

confidence: 99%

“…In our research group we have applied the diabatization method on several diatomic systems like CaH + , LiH, CsH, KH, RbH, KLi, and RbLi in order to get insight and also to study the nonadiabatic effects such as the adiabatic correction and the radial coupling. Accurate data for the potential energy curves, the spectroscopic constant, permanent and transition dipole moments have been produced by our group for SrH + .…”

Section: Introductionmentioning

confidence: 99%

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

Mejrissi

Habli

Oujia

et al. 2018

Int J of Quantum Chemistry

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Adiabatic and diabatic studies are performed for the strontium hydride ion (SrH)+. Potential energy surface and electric dipole moment for the ground and all excited states dissociating up to the charge transfer ionic limit Sr2+H− have been investigated and analyzed in adiabatic and diabatic representations. The adiabatic approach uses the pseudo potential for the strontium atom complemented by core polarization potential operators, reducing the calculation to a two effective electrons system where full configuration interaction can be easily performed. The adiabatic results have been improved by a simple correction of the hydrogen electron affinity for all 1Σ+ states. The diabatic results reveal the strong imprint of the charge transfer ionic state in the 1Σ+ adiabatic states.

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Ab initio adiabatic and diabatic energies and dipole moments of the KH molecule

Cited by 32 publications

References 34 publications

Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

Electronic states of CsLi and CsLi+ molecules

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

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