Back to Search
Start Over
Investigation of the electronic structure of Be2+He and Be+He, and static dipole polarisabilities of the helium atom
- Source :
- Molecular Physics. 116:1347-1357
- Publication Year :
- 2018
- Publisher :
- Informa UK Limited, 2018.
-
Abstract
- The potential energy and spectroscopic constants of the ground and many excited states of the Be+He van der Waals system have been investigated using a one-electron pseudo-potential approach, which is used to replace the effect of the Be2+ core and the electron-He interactions by effective potentials. Furthermore, the core–core interactions are incorporated. This permits the reduction of the number of active electrons of the Be+He van der Waals system to only one electron. Therefore, the potential energy of the ground state as well as the excited states is performed at the SCF level and considering the spin–orbit interaction. The core–core interaction for Be2+He ground state is included using accurate CCSD (T) calculations. Then, the spectroscopic properties of the Be+He electronic states are extracted and compared with the previous theoretical and experimental studies. This comparison has shown a very good agreement for the ground and the first excited states. Moreover, the transition dipole mome...
- Subjects :
- Physics
010304 chemical physics
Helium atom
Biophysics
Electronic structure
Electron
010402 general chemistry
Condensed Matter Physics
01 natural sciences
Potential energy
0104 chemical sciences
chemistry.chemical_compound
Dipole
symbols.namesake
chemistry
Excited state
0103 physical sciences
symbols
Physical and Theoretical Chemistry
Atomic physics
van der Waals force
Ground state
Molecular Biology
Subjects
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 116
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi...........70d44a9471aced94c5bb413b92425be7