Potential energy curves for the interaction of Ag({5}{s}) and Ag({5}{p}) with noble gas atoms
Abstract
We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the excited states are included by assuming a spin-orbit splitting independent of the internuclear distance. We compare our results with experimentally available spectroscopic data, as well as with previous calculations. Because of strong spin-orbit interactions, excited Ag-NG potential energy curves cannot be fitted to Morse-like potentials. We find that the labeling of the observed vibrational levels has to be shifted by one unit.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- February 2013
- DOI:
- 10.1063/1.4790586
- arXiv:
- arXiv:1301.4575
- Bibcode:
- 2013JChPh.138h4301L
- Keywords:
-
- argon;
- atom-atom collisions;
- coupled cluster calculations;
- excited states;
- ground states;
- helium;
- krypton;
- neon;
- potential energy surfaces;
- quantum chemistry;
- silver;
- spectral line shift;
- spin-orbit interactions;
- vibrational states;
- xenon;
- 31.15.bw;
- 31.50.Bc;
- 31.50.Df;
- 32.70.Jz;
- 33.20.Tp;
- 34.50.-s;
- Clusters: electronic properties equilibrium geometries coupled-cluster theory;
- Potential energy surfaces for ground electronic states;
- Potential energy surfaces for excited electronic states;
- Line shapes widths and shifts;
- Vibrational analysis;
- Scattering of atoms and molecules;
- Physics - Chemical Physics;
- Physics - Atomic and Molecular Clusters;
- Physics - Atomic Physics
- E-Print:
- doi:10.1063/1.4790586