Charge localization in diatomic ions investigated with a new dipole moment driven approach. Test for Ne2+ and (ArNe)+
Abstract
A novel method is proposed to develop charge-localized representations of the electronic structure of singly ionized dimers of rare gases. The method is based on an orthogonal transformation of the adiabatic dimer dipole moment matrix to a new basis in which the matrix is as close as possible to its point charge approximation. Upon general considerations and derivations, the method is applied to two specific cases, a homonuclear dimer of Ne2+ and a heteronuclear dimer of (NeAr)+. High-level ab initio calculations have also been performed for both systems to get accurate input data and are reported.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (4)
Martina Ćosićová
1 Department of Applied Mathematics, Faculty of Electrical Engineering and Computer Science, VŠB–Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava–Poruba, Czech Republic
Thierry Leininger
2 Université de Toulouse, CNRS UMR5626, Laboratoire de Chimie et Physique Quantiques, 118 route de Narbonne, 31062 Toulouse Cedex 09, France
René Kalus
1 Department of Applied Mathematics, Faculty of Electrical Engineering and Computer Science, VŠB–Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava–Poruba, Czech Republic
Florent Xavier Gadéa
2 Université de Toulouse, CNRS UMR5626, Laboratoire de Chimie et Physique Quantiques, 118 route de Narbonne, 31062 Toulouse Cedex 09, France