Molecular-Dipole Deformation as a Collective Variable in Charge-Changing Ion-Atom Collisions
Abstract
The molecular dipole moment along the internuclear line is treated as a collective coordinate to describe the sharing of electrons in slow atomic collisions. With use of the constrained Hartree-Fock method, potential energy surfaces for Li-F and (He-He)2+ are calculated as a function of the internuclear separation and the dipole deformation. This offers a conceptual framework to view a charge-changing process as the motion along a path in the energy surface. Consequences for the molecular orbitals are discussed.
- Publication:
-
Physical Review Letters
- Pub Date:
- June 1981
- DOI:
- 10.1103/PhysRevLett.46.1619
- Bibcode:
- 1981PhRvL..46.1619E
- Keywords:
-
- 34.10.+x;
- 34.70.+e;
- General theories and models of atomic and molecular collisions and interactions;
- Charge transfer