Optimized basis states for inner-shell ionization
β Scribed by David J. land; Donald G. Simons; Matt D. Brown
- Publisher
- Elsevier Science
- Year
- 1983
- Weight
- 543 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0167-5087
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π SIMILAR VOLUMES
In order to obtain chemical insight from shifts in core-ionization energies, DI, it is often desirable to separate the initial-state contribution, DV, from that caused by relaxation in the final state, DR. These quantities are related through DI 5 DV 2 DR. Whereas the chemical shift itself, DI, may
Ab initio calculations with a minimal (SI'O-3G) basis set on a number of sulfur-containing molecules are used to show that Koopmans' theorem and minimal basis calculations may be a simple but adequate way of obtaining inner-shell ionization potentials and chemical shifts of large molecules. The x-ra