Abstract
In this work, a reaction mechanism of formation of noble gas (Ng) cluster ions has been theoretically investigated in detail. The kinetic studies of formation of Xe+Xe cluster in Xe, Ar+Ar cluster ions in Ar, and Ne+Ne cluster ions in Ne have been made as theoretically. The optimized structures in the ground state were calculated using the density functional theory (DFT) by the B3LYP method combined with the Stuttgart/Dresden effective core potential basis set (SDD). In addition, we calculated the rate constants of all cluster formations. The results are 1.15 × 10−31, 3.58 × 10−31, 0.23 × 10−31cm6/s, respectively for Neon, Argon, Xenon cluster ions.
Highlights
A general classification of clusters according to their binding strength into van der Waals clusters, molecular clusters, hydrogen bonded clusters, ionic clusters, valence clusters and metal clusters has been proposed by Jortner [1]
The current paper focuses on small aggregates, which are bound by weak van der Waals forces in the ionic state
The values of theoretical rate constants are calculated from equation 1, which are equal to k = 1.15 × 10−31, 3.58 × 10−31, 0.23 × 10−31 cm6/s, respectively for Neon, Argon, Xenon cluster ions
Summary
A general classification of clusters according to their binding strength into van der Waals clusters, molecular clusters, hydrogen bonded clusters, ionic clusters, valence clusters and metal clusters has been proposed by Jortner [1]. The current paper focuses on small aggregates, which are bound by weak van der Waals forces in the ionic state. We consider the dimers with one van der Waals bond as the smallest cluster entities. Quantum chemistry calculations have been used for various chemical fields such as reaction pathway analysis and spectroscopic assignments due to the theoretical developments, especially accuracy improvement of functional in density functional theory (DFT), and high-speed parallel computers. In this study, we report the DFT-based mechanistic studies and spectroscopic analyses on formations of these clusters. We have calculated the rate constants all cluster formations. Vibrational frequencies were used for calculation of the Gibbs free energies
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