Systematic Study of the Electronic Properties and Trends in the LiX (X=Na, K, Rb, Cs and Fr) Molecules

Bellayouni, S.; Jendoubi, Imen; Mabrouk, N.; Berriche, H.

doi:10.1016/b978-0-12-800536-1.00011-3

Cited by 9 publications

(3 citation statements)

References 59 publications

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“…A comparison of our polarizabilities at the av4z level with those of previous calculations of RbLi and CsLi molecules is given in Table . Although the spectroscopic constants of the FrLi molecule are reported, , its polarizability has not been reported. From the table, our α xx agree with the literature values well for the RbLi molecule, while our α zz of RbLi and CsLi are smaller than those of the correlated calculations.…”

Section: Applicationsmentioning

confidence: 99%

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Tecmer

Sunaga

2022

J. Chem. Theory Comput.

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Diffuse s, p, and d functions have been optimized for use with previously reported relativistic basis sets for the s and d blocks of the periodic table. The functions were optimized on the 4:1 weighted average of the s2 and p2 configurations of the anion, with the d shell in the d n+1 configuration for the d blocks. Exponents were extrapolated for groups 2 and 12, which have unstable or weakly bound anions. The diffuse basis sets have been tested by application to calculations of electron affinities of the group 11 elements (Cu, Ag, and Au), double electron affinities of the group 11 monocations, and potential energy curves of Mg2 and Ca2 van der Waals dimers, as well as some response properties of the group 1 anions (Rb–, Cs–, and Fr–), the group 2 elements (Sr, Ba, and Ra), and RbLi, CsLi, and FrLi molecules.

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Section: Applicationsmentioning

confidence: 99%

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Tecmer

Sunaga

2022

J. Chem. Theory Comput.

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“…In terms of theoretical research, there is a notable number of papers concerning LiRb. These studies may be classified as follows: studies of electric properties [7,[22][23][24][25], computations of dispersion coefficients [1,[26][27][28][29], calculations of PECs and spectroscopic constants [30][31][32][33][34][35][36][37][38][39][40][41][42][43], and others [44][45][46][47][48][49][50][51]. Among those, the studies of PECs and spectroscopic constants are most relevant in terms of our research.…”

Section: Introductionmentioning

confidence: 99%

Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach

Skrzyński,

Musial

2023

Molecules

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Accurate potential energy curves (PECs) are determined for the twenty-two electronic states of LiRb. In contrast to previous studies, the applied approach relies on the first principle calculations involving correlation among all electrons. The current methodology is founded on the multireference coupled cluster (CC) scheme constructed within the Fock space (FS) formalism, specifically for the (2,0) sector. The FS methodology is established within the framework of the intermediate Hamiltonian formalism and offers an intruder-free, efficient computational scheme. This method has a distinctive feature that, when applied to the doubly ionized system, provides the characteristics of the neutral case. This proves especially beneficial when investigating PECs in situations where a closed-shell molecule dissociates into open-shell fragments, yet its double positive ion forms closed-shell species. In every instance, we successfully computed continuous PECs spanning the entire range of interatomic distances, from the equilibrium to the dissociation limit. Moreover, the spectroscopic characteristic of various electronic states is presented, including relativistic effects. Relativistic corrections included at the third-order Douglas-Kroll level have a non-negligible effect on the accuracy of the determined spectroscopic constants.

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“…The theoretical investigation of the heteronuclear alkali diatomic molecule is encouraged by the pressing need for experimentalists as well as theorists for the simulation of the effect of the application of strong electric field on their rovibrational dynamics . In our group several theoretical studies of the electronic structure of these systems have been performed for CsLi, , NaLi, , RbLi, KLi and FrLi, and CsNa . Numerous other authors were interested in studying the heteronuclear alkali dimers using different quantum chemistry methods.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

Mabrouk

Berriche

2014

J. Phys. Chem. A

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The adiabatic and diabatic potential energy curves of the low-lying electronic states of the NaCs molecule dissociating into Na (3s, 3p) + Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s, 4f) have been investigated. The molecular calculations are performed using an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations through the CIPCI quantum chemistry package. The derived spectroscopic constants (Re, De, Te, ωe, ωexe, and Be) of the ground state and lower excited states are compared with the available theoretical and experimental works. Moreover, accurate permanent and transition dipole moment have been determined as a function of the internuclear distance. The adiabatic permanent dipole moment for the first nine (1)Σ(+) electronic states have shown both ionic characters associated with electron transfer related to Cs(+)Na(-) and Cs(-)Na(+) arrangements. By a simple rotation, the diabatic permanent dipole moment is determined and has revealed a linear behavior, particularly at intermediate and large distances. Many peaks around the avoided crossing locations have been observed for the transition dipole moment between neighbor electronic states.

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Systematic Study of the Electronic Properties and Trends in the LiX (X=Na, K, Rb, Cs and Fr) Molecules

Cited by 9 publications

References 59 publications

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach

Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

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