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Theoretical Investigation of the Electronic Structure and Spectra of Mg2+He and Mg+He
- Source :
- The Journal of Physical Chemistry A. 120:747-753
- Publication Year :
- 2016
- Publisher :
- American Chemical Society (ACS), 2016.
-
Abstract
- The ground and many excited states of the Mg(+)He van der Waals molecular system have been explored using a one-electron pseudopotential approach. In this approach, effective potentials are used to consider the Mg(2+) core and the electron-He effects. Furthermore, a core-core interaction is included. This has reduced the number of active electrons of the Mg(+)He, to be considered in the calculation, to a single valence electron. This has permitted to use extended Gaussian basis sets for Mg and He. Therefore, the potentianl energy and dipole moments calculations are carried out at the Hartree-Fock level of theory, and the spin-orbit effect is included using a semiclassical approach. The core-core interaction for the Mg(2+)He ground state is included using accurate CCSD(T) calculations. The spectroscopic constants of the Mg(+)He electronic states are extracted and compared with the existing theoretical works, where very good agreement is observed. Moreover, the transition dipole function has been determined for a large and dense grid of internuclear distances including the spin-orbit effect.
- Subjects :
- 010304 chemical physics
Chemistry
Electron
Electronic structure
010402 general chemistry
01 natural sciences
0104 chemical sciences
Pseudopotential
symbols.namesake
Dipole
Excited state
0103 physical sciences
symbols
Physical and Theoretical Chemistry
van der Waals force
Atomic physics
Ground state
Valence electron
Subjects
Details
- ISSN :
- 15205215 and 10895639
- Volume :
- 120
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry A
- Accession number :
- edsair.doi.dedup.....43b7cac9abdda96354ad206050e7aa47