Ab initio EXAFS and multiple scattering analysis of SF6
โ Scribed by T.A. Tyson; M. Benfatto; C.R. Natoli; B. Hedman; K.O. Hodgson
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 237 KB
- Volume
- 158
- Category
- Article
- ISSN
- 0921-4526
No coin nor oath required. For personal study only.
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## Ckuhtions \\irh LI Ixge basis set including nuny poLmzat~on functions .UC reported for SF,. The feasibility of such aIcuIations is discussed. By adding Koopmans' corrections IS calculated previously to the more accurate b&es of the orbital energies obtained here the sssigmmznt problem of the ra
The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac