Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section

Niane, Aliou; Hammami, K.; Faye, Ndeye Arame Boye; Jaı̈dane, N.

doi:10.1016/j.comptc.2012.05.028

Cited by 4 publications

(3 citation statements)

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“…An analysis of this figure shows clearly that the magnitude of the transition 2 → 1 is larger than the others included the transition 1 → 0 in our previous work (Niane et al. 2012 ). The plots of de-excitation cross sections decrease with increasing ∆ J and have almost the similar behavior.…”

Section: Resultsmentioning

confidence: 45%

“…The features in our recent excitation cross sections (Niane et al. 2012 ) for the transitions 1 → J allow understanding the detailed balance equation that relate excitation and de-excitation cross sections.…”

Section: Resultsmentioning

confidence: 93%

“…In this work, using the ab initio PES LiH(X 1 Σ + )–Ar( 1 S) van der Waals system computed in our previous work (Niane et al. 2012 ), we have obtained results of a quantum mechanical close coupling calculation of integral cross sections for lower rotational levels. By averaging the cross sections over a Maxwell-Boltzmann distribution of kinetic energies, we have inferred the downward rate coefficient for the lowest 11 levels.…”

Section: Discussionmentioning

confidence: 99%

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Rotationally inelastic dynamics of LiH (X1Σ+, v = 0) in collisions with Ar: State-to-state inelastic rotational rate coefficients

et al. 2014

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A theoretical study of rotational collision of LiH(X1Σ+,v = 0, J) with Ar has been carried out. The ab initio potential energy surface (PES) describing the interaction between the Ar atom and the rotating LiH molecule has been calculated very accurately and already discussed in our previous work [Computational and Theoretical Chemistry 993 (2012) 20–25]. This PES is employed to evaluate the de-excitation cross sections. The ab initio PES for the LiH(X1Σ+)-Ar(1S) Van der waals system is calculated at the coupled-cluster [CCSD(T)] approximation for a LiH length fixed to an experimental value of 3.0139 bohrs. The basis set superposition error (BSSE) is corrected and the bond functions are placed at mid-distance between the center of mass of LiH and the Ar atom. The cross sections are then derived in the close coupling (CC) approach and rate coefficients are inferred by averaging these cross sections over a Maxwell-Boltzmann distribution of kinetic energies. The 11 first rotational levels of rate coefficients are evaluated for temperatures ranging from 10 to 300 K. We notice that the de-excitation rate coefficients appear large in the order 10−10 cm−3 s−1 and show very low temperature dependence. The rate coefficients magnify significantly the propensity toward ∆ J = −1 transitions. These results confirm the same propensity already noted for the cross sections.

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Section: Resultsmentioning

confidence: 45%

Section: Resultsmentioning

confidence: 93%

Section: Discussionmentioning

confidence: 99%

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