On core level shifts and the charge distribution in substituted metal carbonyls
β Scribed by M. Barber; J.A. Connor; I.H. Hillier; W.N.E. Meredith
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 190 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0368-2048
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π SIMILAR VOLUMES
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
Charge-transfer satellites due to eg + eg\* and alg -+ aTg transitions have been observed for the first time next to the &and core level peaks in the X-ray photoelectron spectra of metal chlorides and sulphides. These transitions are also seen neat to the metal core levels in the case of the chlorid
## Abstract The results of an MOLCAO calculation on both Ο and Ο electron systems of several substituted benzenes are reported. The charge densities obtained reproduce the dipole moments of the molecules examined, provided that substituents with strong mesomeric effects are not present. It is shown