Spherically confined H2+: ^{2}\Sigma _{g}^{+} and ^{2}\Sigma _{u}^{+} states
Abstract
The molecular ion H2+ is studied under strong confinement conditions produced by a spherical barrier centered in the gravity center of the molecule. Results for the potential curves are obtained by diffusion Monte Carlo methods for the ground state (X2Σ g+) and the first excited state (A2Σ u+), and reported as functions of the internuclear distance d for different values of the confinement radius. Results show that the compressed states corresponding to both 2Σ g+ and 2Σ u+ present deep minima in their potential curves, due to the increased space for electron wave-functions when the protons are displaced from the barrier surface.
- Publication:
-
Physica Scripta
- Pub Date:
- February 2015
- DOI:
- 10.1088/0031-8949/90/2/025403
- arXiv:
- arXiv:1904.01299
- Bibcode:
- 2015PhyS...90b5403M
- Keywords:
-
- Physics - Chemical Physics;
- Quantum Physics
- E-Print:
- 6 pages, 3 figures, 24 bibliographic references