Theoretical treatment of charge transfer in collisions ofC2+ions with HF: Anisotropic and vibrational effect

Abstract

The charge transfer in collisions of C 2+ ions with the HF molecule has been studied by means of ab initio quantum chemistry molecular methods followed by a semiclassical dynamical treatment in the keV collision energy range. The mechanism of the process, in particular its anisotropy, has been investigated in detail in connection with nonadiabatic interactions around avoided crossings between states involved in the reaction. The vibration of the molecular target has been analyzed and cross sections on different vibrational levels of HF

Non-adiabatic interactions in charge transfer collisions

“…Correspondingly, the main 34 radial coupling is at its minimum around the perpendicular orientation and reaches its maximum at α = 160 close to the linear geometry. This conclusion may be extended to a series of diatomic targets: OH HF HC [14,17,18]. The charge transfer process appears in all cases to favor a linear approach toward the atom of highest electronegativity.…”

“…The electron capture cross sections on the different vibrational levels are calculated by developing the wavefunctions on the vibrational levels of the molecule and its ion [14,17,19]. Figures 6 and 7 show such a correlation for the…”

Ab initiostudy of charge-transfer dynamics in collisions of C2+ions with hydrogen chloride

“…A special attention has been focused first on reactions with simple targets such as molecular hydrogen [1][2][3][4]. Great interest is now devoted to more complex molecular targets, diatomics [6,7,9], polyatomic molecules, and even biomolecular targets [10][11][12][13][14][15][16] in order to analyze the mechanisms involved at the molecular level.…”

“…We have investigated the charge-transfer process in collisions of multicharged ions with hydrogen halide molecules. The C 2+ projectile ion has been chosen as in previous works in order to have a comparative analysis for a series of diatomics [6][7][8][9]. Hydrogen halide targets offer the advantage to lead to a relatively simple fragmentation pattern.…”

“…But it is important to have also a detailed description of the electron capture process. In a previous paper, the charge transfer in the C 2+ + HF collision has been studied [9]. A detailed analysis of the anisotropy of the collision process with regard to the nonadiabatic interactions around avoided crossings between the molecular states involved in the process has been driven.…”