Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Jasik, Patryk; Kilich, T.; Kozicki, J.; Sienkiewicz, J. E.

doi:10.1016/j.cplett.2018.02.005

Cited by 2 publications

(4 citation statements)

References 29 publications

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“…For R larger than 6 a.u., the system behaves as a polar molecule, RbNa, in interaction with a neutral Na atom. The same behavior was observed by Jasik et al . for the Li–LiCs complex, obtained for an angle θ = 30°.…”

Section: Resultssupporting

confidence: 88%

“…For R larger than 6 a.u., the system behaves as a polar molecule, RbNa, in interaction with a neutral Na atom. The same behavior was observed by Jasik et al 29 for the Li−LiCs complex, obtained for an angle θ = 30°. We note that as θ increases the depth of wells increases gradually and reaches the maximum at θ = 60°with a well depth of D e = 2619 cm −1 , located at R e = 7.34 Bohr, then it decreases gradually for θ > 60°.…”

Section: Resultssupporting

confidence: 87%

“…Furthermore, theoretical calculations for mixed alkali trimers have been intensively represented. − Using the multireference averaged quadratic coupled cluster (AQCC) method, Zuchowski and Hutson modeled the reactions involving pairs of the alkali metal dimers and they determined the global minima of mixed alkali-metal trimers, including Na 2 Rb molecules. In turn, Jasik et al used the MCSCF/CASSCF followed with the MRCISD + Q method to investigate the three-body non-additive forces of the Li 2 Cs molecule in the global minima. Recently, new global PES for the X 2 A′ state of the Li 2 H system was constructed based on the MRCI-F12 method with AVQZ basis set by Li et al The new PECs were used for some dynamical property calculation such as reaction probabilities, integral cross sections, and thermal rates …”

Section: Introductionmentioning

confidence: 99%

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Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

et al. 2023

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Ab initio calculations of alkaline diatomic molecule interactions with alkaline atoms provide detailed information about their electronic structure, vibrational frequencies, and spectroscopic properties, which are difficult to measure experimentally. This knowledge can aid in designing and interpreting experiments and guide the development of computational models and advanced dynamical calculation. Using the quantum chemistry ab initio methods based on multi-reference configuration interaction with Davidson correction (MCSCF/MRCI + Q), atomic effective core potentials, core-polarization potentials, and the interactions between the sodium atom and the NaRb diatomic molecule are investigated. To describe the potential energy surfaces of the RbNa2 system, we introduce two geometries described in the Z-matrix coordinates (R e, R, θ). Potential energy surfaces of the ground state 12A′ and the first excited state 22A′ were calculated for different approach directions of the sodium atom to the NaRb molecule and two geometries were considered. The first geometry is where the Na atom approaches the Rb atom of the RbNa dimer, and the second one is when it approaches the Na atom of the RbNa dimer. Global minima of the ground and first excited states and conical intersections between these states are determined for both geometries. The RbNa dimer in interaction with the sodium atom is found to be strongly attractive in its first excited state, which may be important for the experimenters particularly in the field of cold alkali polar dimers. Thereafter, the potential energy curves correlated to the lowest-lying dissociation limits are calculated in the linear form for the two geometrical cases (angle θ at 180°) and the atomic arrangement effect is observed.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

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Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

et al. 2023

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“…For each alkali atom only the valence electron is treated explicitly. This approach with two valence electrons for the whole alkali molecule has been already described in our earlier papers and is proved to give reliable results, particularly for excited states 2,[29][30][31][32][33][34] . Also, it can be applied for bigger molecules and even clusters, since the dimension of the active space and the number of configurations which has to be taken into account are relatively small.…”

Section: Adiabatic Potentialsmentioning

confidence: 75%

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

Jasik

Kozicki

Kilich

et al. 2018

Phys. Chem. Chem. Phys.

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Adiabatic potential energy curves of the 31Σ+, 33Σ+, 21Π and 23Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 21Π state allowed for a reliable description of the dissociation process through a small (∼20 cm-1 for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schrödinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum match very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines, particularly in the case of their low intensity.

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Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Cited by 2 publications

References 29 publications

Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

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Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Cited by 2 publications

References 29 publications

Potential Energy Surfaces and Arrangement Effects of RbNa2 Complex

Potential Energy Surfaces and Arrangement Effects of RbNa2 Complex

Electronic structure and rovibrational predissociation of the 21Π state in KLi

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Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

Potential Energy Surfaces and Arrangement Effects of RbNa₂ Complex

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi