<i>Ab initio</i> investigation of the electronic and vibrational properties for the (CaLi)<sup>+</sup> ionic molecule

Habli, Héla; Mejrissi, Leila; Ghalla, Houcine; Yaghmour, S.J.; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1080/00268976.2016.1140843

Cited by 26 publications

(31 citation statements)

References 43 publications

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“…However, their QCISD(T,full) result of D e differs from our result by 4.1%. On the other hand, our results for R e , D e and ω e agree very well with those of Habli et al [33] with a maximum disagreement being 1.26%. The value of D e = 8952.8 cm −1 reported in [45] is quite small compared to all other published results and it is about 11.3% smaller than our result.…”

Section: Cali +supporting

confidence: 91%

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

et al. 2018

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The 1 Σ + electronic ground states of MgLi + and CaLi + molecular ions are investigated for their spectroscopic constants and properties such as the dipole-and quadrupole moments, and static dipole polarizabilities. The quadrupole moments and the static dipole polarizabilities for these ions have been calculated and reported here, for the first time. The maximum possible error bars, arising due to the finite basis set and the exclusion of higher correlation effects beyond partial triples, are quoted for reliability. Further, the adiabatic effects such as diagonal Born-Oppenheimer corrections are also calculated for these molecules. The vibrational energies, the wavefunctions, and the relevant vibrational parameters are obtained by solving the vibrational Schrödinger equation using the potential energy curve and the permanent dipole moment curve of the molecular electronic ground state. Thereafter, spontaneous and black-body radiation induced transition rates are calculated to obtain the lifetimes of the vibrational states. The lifetime of rovibronic ground state for MgLi + , at room temperature, is found to be 2.81 s and for CaLi + it is 3.19 s. It has been observed that the lifetime of the highly excited vibrational state is several times larger than (comparable to) that of the vibrational ground state of MgLi + (CaLi + ). In addition, a few low-lying electronic excited states of Σ and Π symmetries have been investigated for their electronic and vibrational properties, using EOM-CCSD method together with the QZ basis sets.

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Section: Cali +supporting

confidence: 91%

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

et al. 2018

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“…Note added. Recently, we became aware of a closely related work on the calculation of the LiCa + PECs by Habli et al [39]. Their method is very close to ours, as attested to by several common references.…”

Section: Discussionsupporting

confidence: 73%

“…No detailed comparison was performed as no supplementary data were provided with Ref. [39], but a look at the figure for PEC curves reveals an overall good agreement between our calculations. …”

Section: Discussionmentioning

confidence: 77%

Characterization of charge-exchange collisions between ultracold Li6 atoms and Ca40+ ions

et al. 2017

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We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of 6 Li atoms and 40 Ca + ions. Deliberately excited ion micromotion is used to control the collision energy of atoms and ions. The energy dependence of the charge-exchange collision cross section obeys the Langevin model in the temperature range of the current experiment, and the measured magnitude of the cross section is correlated to the internal state of the 40 Ca + ions. Revealing the relationship between the charge-exchange collision cross sections and the interaction potentials is an important step toward the realization of the full quantum control of the chemical reactions at an ultralow temperature regime.

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“…LiH is chosen because this simple system provides a challenging case for treating avoided state crossings, spanning a coordinate range from the bonding region to more than 10 Å in interatomic separation, and the states of LiH have been extensively studied both experimentally 71,75 and theoretically so they provide a good case for validation of the present method. 69–71,73,74 …”

Section: Introductionmentioning

confidence: 99%

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

Grofe

Truhlar

et al. 2017

J. Chem. Theory Comput.

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We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.

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Ab initio investigation of the electronic and vibrational properties for the (CaLi)⁺ ionic molecule

Cited by 26 publications

References 43 publications

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

Characterization of charge-exchange collisions between ultracold Li6 atoms and Ca40+ ions

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

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Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

Cited by 26 publications

References 43 publications

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi+ and CaLi+

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi+ and CaLi+

Characterization of charge-exchange collisions between ultracold Li6 atoms and Ca40+ ions

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

Contact Info

Product

Resources

About

Ab initio investigation of the electronic and vibrational properties for the (CaLi)⁺ ionic molecule

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺

Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi⁺ and CaLi⁺