Ab initio spectroscopic study for the NaRb molecule in ground and excited states
Article first published online: 13 MAR 2014
Copyright © 2014 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 11, pages 731–747, 5 June 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 731–747. DOI: 10.1002/qua.24664., , , , .
- Issue published online: 17 APR 2014
- Article first published online: 13 MAR 2014
- Manuscript Accepted: 24 FEB 2014
- Manuscript Revised: 19 FEB 2014
- Manuscript Received: 18 NOV 2013
- adiabatic potential;
- Dunham expansion;
- vibrational levels;
- dipole moments
A wide adiabatic study is performed for NaRb molecule, involving 151Σ+ electronic states including the ionic state Na−Rb+, as well as 143Σ+, 1–91,3Π, and 1–51,3Δ states. This investigation is performed using an ab initio approach which involves the effective core potential, the core polarization potential with l-dependent cut-off functions. The NaRb system has been treated as a two-electron system and the full valence configuration interaction is easily achieved. The spectroscopic constants Re, De, Te, ωe, ωexe, Be, and D0 for all these states are derived. We have also computed the vibrational levels as well their spacing for different values of J. In addition, permanent and transition dipole moments are determined and analyzed. The Dunham coefficients have been used to perform experimental spacing to compare directly with our results. The present calculations on NaRb extend previous theoretical works to numerous electronic excited states in the various symmetries. © 2014 Wiley Periodicals, Inc.