LeHavreV1, France, Analysis, bibRecord, 000183

Collisional excitation of NH(X(3)Σ(-)) by Ne: Potential energy surface, scattering calculations, and comparison with experiments.

Identifieur interne : 000183 ( France/Analysis ); précédent : 000182; suivant : 000184

Collisional excitation of NH(X(3)Σ(-)) by Ne: Potential energy surface, scattering calculations, and comparison with experiments.

Auteurs : Nezha Bouhafs [France] ; François Lique [France]

Source :

The Journal of chemical physics [ 1089-7690 ] ; 2015.

RBID : pubmed:26567666

Abstract

We present a new three-dimensional potential energy surface (PES) for the NH(X(3)Σ(-))-Ne van der Waals system, which explicitly takes into account the NH vibrational motion. Ab initio calculations of the NH-Ne PES were carried out using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations [RCCSD(T)]. The augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis set was employed. Mid-bond functions were also included in order to improve the accuracy in the van der Waals well. Using this new PES, we have studied the collisional excitation of NH(X(3)Σ(-)) by Ne. Close-coupling calculations of the collisional excitation cross sections of the fine-structure levels of NH by Ne are performed for energies up to 3000 cm(-1), which yield, after thermal average, rate coefficients up to 350 K. The propensity rules between fine-structure levels are reported, and it is found that F-conserving cross sections are larger than F-changing cross sections even if the propensity rules are not as strong as for the NH-He system. The calculated rate coefficients are compared with available experimental measurements at room temperature and a fairly good agreement is found between experimental and theoretical data, confirming the good quality of the scattering calculations and also the accuracy of the potential energy surface used in this work.

DOI: 10.1063/1.4935513
PubMed: 26567666

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pubmed:26567666

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<front><div type="abstract" xml:lang="en">We present a new three-dimensional potential energy surface (PES) for the NH(X(3)Σ(-))-Ne van der Waals system, which explicitly takes into account the NH vibrational motion. Ab initio calculations of the NH-Ne PES were carried out using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations [RCCSD(T)]. The augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis set was employed. Mid-bond functions were also included in order to improve the accuracy in the van der Waals well. Using this new PES, we have studied the collisional excitation of NH(X(3)Σ(-)) by Ne. Close-coupling calculations of the collisional excitation cross sections of the fine-structure levels of NH by Ne are performed for energies up to 3000 cm(-1), which yield, after thermal average, rate coefficients up to 350 K. The propensity rules between fine-structure levels are reported, and it is found that F-conserving cross sections are larger than F-changing cross sections even if the propensity rules are not as strong as for the NH-He system. The calculated rate coefficients are compared with available experimental measurements at room temperature and a fairly good agreement is found between experimental and theoretical data, confirming the good quality of the scattering calculations and also the accuracy of the potential energy surface used in this work.</div>
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Collisional excitation of NH(X(3)Σ(-)) by Ne: Potential energy surface, scattering calculations, and comparison with experiments.

Collisional excitation of NH(X(3)Σ(-)) by Ne: Potential energy surface, scattering calculations, and comparison with experiments.

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Abstract

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