Ab initio calculations for the potential curves and spin–orbit coupling of Mg2
✍ Scribed by E. Czuchaj; M. Krośnicki; H. Stoll
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 138 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1432-2234
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Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th
The ability of ab initio quantum-chemical methods to produce very accurate potential energy curves for van der Waals molecules is demonstrated through the calculation of the helium dimer interaction energy for a variety of internuclear distances around the van der Waals minimum (R= 5.6 bohr). At the