Non-empirical LCAO MO SCF calculations within the Hartree-Fock formalism have been performed on linear and bent conformations of NEO, for both the states arising from the 3dg4s' and 3d" electronic configurations of Ni, for ground ar?d core ionized species. Binding and relaxation energies are compute
โฆ LIBER โฆ
A theoretical investigation of the ground and core-hole states of linear and bent NiNO: a prototype for NO adsorbed on nickel
โ Scribed by D.T. Clark; B.J. Cromarty; A. Sgamellotti
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 414 KB
- Volume
- 68
- Category
- Article
- ISSN
- 0009-2614
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Non-empirical LCAO MO SCF computations have been carried out on the ground and core-hole states of various structures for the 2-butyl cation. The enhancement of weak interactions on going to the core-hole state manifold potentially provides a straightforward means of distinguishing between isomeric