Ab initio approaches for N2+ and N2

Rotational Transitions in the N2+ Ion Induced by Collisions with Helium Atoms in Cold Helium Plasmas. A Quasiclassical Trajectory Study

“…[17] and the accuracy of the present calculation is thus fully compatible with the preceding work. As shown in another study devoted to the electronic structure of the N þ 2 /He complex, [16] such a level of calculations represents an acceptable trade-off between accuracy and computational costs. All the ab initio calculations were performed using the MOLPRO suite of electronic structure codes, [41] versions mpp-2020.1.2 and mpp-2021.1.…”

“…All the ab initio calculations were performed using the MOLPRO suite of electronic structure codes, [41] versions mpp-2020.1.2 and mpp-2021.1. A representative cut through the PES of the N þ 2 /He collision complex is shown, for readers better idea, in Figure 1 which is taken from a study [16] previously published by our group.…”

“…The figure has been taken from Ref. [16] (Figure 10) with a kind permission of its author. 3 Since the nuclear spin of 14 N is equal to 1, 14 N nuclei behave as bosons.…”

“…[12] for a summary), we started, some decade before, similar modelings of collision dynamics and transport properties of atomic and molecular rare-gas ions in cold rare-gas plasmas and their interactions with their own rare-gas buffer (see, e. g., studies devoted to collision processes in cold helium plasma). [13][14][15] Further on and more recently, with the aim of a modeling of interactions of cold helium plasma with air, we have launched a series of studies on the transport properties of N þ 2 in He, [16][17][18] assuming that the helium ions rapidly transfer their charge to N 2 molecules, the most abundant species in air, due to a very big difference in the ionization potentials of He and N 2 . In those works, the N þ 2 and N þ 2 /He potential energy surfaces have been calculated [16] by high level ab initio approaches compatible with dynamical calculations employing the ab initio methods on the fly.…”

“…[13][14][15] Further on and more recently, with the aim of a modeling of interactions of cold helium plasma with air, we have launched a series of studies on the transport properties of N þ 2 in He, [16][17][18] assuming that the helium ions rapidly transfer their charge to N 2 molecules, the most abundant species in air, due to a very big difference in the ionization potentials of He and N 2 . In those works, the N þ 2 and N þ 2 /He potential energy surfaces have been calculated [16] by high level ab initio approaches compatible with dynamical calculations employing the ab initio methods on the fly.…”