Ab initio treatment of charge transfer in ion-molecule collisions based on one-electron wave functions

作者：Gabas P M M^*; Errea L F; Mendez L; Rabadan I

来源：Physical Review A, 2012, 85(1): 012702.

DOI：10.1103/PhysRevA.85.012702

Two simple ab initio methods based on one-electron wave functions are employed to calculate the singleelectron capture and single ionization of H(2)O and CO molecules by ion impact. The anisotropy of the molecular targets is taken into account by using multicenter pseudopotentials to represent the interaction of the active electron with the ionic molecular core. These two methods are applied to the study of three collisional systems: H(+) + H(2)O, He(2+) + H(2)O, and C(2+) + CO. Comparison with experiments and other theoretical works is presented when available.

• 出版日期2012-1-11