期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 51, 期 19, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-6455/aad6cb
关键词
potential energy curves; spectroscopic constants; MRCI method; transition dipole moment; ion-atom cold collisions; scattering length
资金
- CSIR, Government of India
- Department of Science and Technology (DST), Ministry of Science and Technology, Government of India
- Ministry of Higher Education and Scientific Research (MHESR), Government of Tunisia, under an India-Tunisia Project for Bilateral Scientific Cooperation
In this theoretical work, we calculate molecular potential energy curves, spectroscopic constants and transition dipole moments for the ground (X-2 Sigma(+)(u), B-2 Sigma(+)(g)) and first excited electronic states (A(2)Pi(u)) of alkaline-earth molecular ion Mg-2(+). We consider an ab initio multi-reference configuration interaction method using an aug-cc-pv5z Gaussian basis set and compare our results with those obtained by others. The comparison shows a very good agreement. In addition, we investigate the ion-atom elastic collisions for a wide range of energies including the isotopic effect. In close connections, we determine the scattering T-matrix elements for ground-state electronic potentials, which show divergent behavior at a particular energy, indicating the occurrence of scattering resonances. We find that the s-wave scattering length is positive for both ground-state potentials. We also study possible free-bound transitions and Franck-Condon overlap for our system.
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