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Collisional excitation of NH(3Σ) by Ar: A new ab initio 3D potential energy surface and scattering calculations

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Prudenzano,  D.
Center for Astrochemical Studies at MPE, MPI for Extraterrestrial Physics, Max Planck Society;

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Bizzocchi,  L.
Center for Astrochemical Studies at MPE, MPI for Extraterrestrial Physics, Max Planck Society;

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Caselli,  P.
Center for Astrochemical Studies at MPE, MPI for Extraterrestrial Physics, Max Planck Society;

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Citation

Prudenzano, D., Lique, F., Ramachandran, R., Bizzocchi, L., & Caselli, P. (2019). Collisional excitation of NH(3Σ) by Ar: A new ab initio 3D potential energy surface and scattering calculations. The Journal of Chemical Physics, 150(21): 214302. doi:10.1063/1.5097651.


Cite as: http://hdl.handle.net/21.11116/0000-0004-8B94-8
Abstract
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(3Σ) -Ar van der Waals system. First, we have calculated a new three-dimensional Potential Energy Surface (PES), which explicitly includes the NH bond vibration. We have carried out the ab initio calculations of the PES employing the open-shell single- and double-excitation couple cluster method with noniterative perturbational treatment of the triple excitations. To achieve a better accuracy, we have first obtained the energies using the augmented correlation-consistent aug-cc-pVXZ (X = T, Q, 5) basis sets and then we have extrapolated the final values to the complete basis set limit. We have also studied the collisional excitation of NH(3Σ) -Ar at the close-coupling level, employing our new PES. We calculated collisional excitation cross sections of the fine-structure levels of NH by Ar for energies up to 3000 cm−1. After thermal average of the cross sections, we have then obtained the rate coefficients for temperatures up to 350 K. The propensity rules between the fine-structure levels are in good agreement with those of similar collisional systems, even though they are not as strong and pronounced as for lighter systems, such as NH–He. The final theoretical values are also compared with the few available experimental data.