Dynamic Investigations of Rare Gas-NO+ Interactions

Year 2022, Volume: 12 Issue: 3, 1518 - 1528, 01.09.2022

Fatih Özkalaycı

https://doi.org/10.21597/jist.1103258

Abstract

In this work, integral cross sections and rate constants of ground states of the Rg-NO+ (X1Σ+) system were calculated from quantum mechanical approach. The Rg separately defines the three inert gaseous of He, Ne and Ar elements. Equilibrium geometry values of the Rg-NO+ (X1Σ+) complexes were calculated employing the CCSD(T)-F12 method with cc-pVTZ-F12 basis set augmented with mid-bond functions. After using analytical forms of the potentials, vibrational frequencies and dissociation energies were calculated. The dissociation energy values of 196.6, 364.4 and 1045.0 cm-1 were found for He-NO+, Ne-NO+ and Ar-NO+ systems, respectively. Zero-point energy (ZPE) values of the systems were found to be 1240.4, 1251.6 and 1284.9 cm-1 for He-NO+, Ne-NO+ and Ar-NO+ systems, respectively. Differential cross sections and rate constants were found in a broad range of energy and temperature for He, Ne and Ar rare gaseous. The rank order of the magnitudes of the rotational transition rate coefficients was compared and it was found that they can differ slightly for a few temperatures. Integral cross sections and collision rate constants were compared to those of experimental and theoretical studies in literature and they were found to be well agreed.

Keywords

Ab initio calculations, diatomic interactions, integral cross sections, rate constants

Thanks

I would like to thank to my advisor Niyazi Bulut and to Cahit Orek for all contributions.

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