The electronic structure and ionization energies of the first transition series of isoelectronic carbonyl nitrosyls were studied using ab initio 2h-1p configuration interaction (CI) and local density calculations. A 2h-1p CI scheme is found to be fairly successful except for Fe(CO)2(NO)2 and notably superior to DSCF calculations. Excellent results are afforded by the local density approach based on the Xalpha potential. A detailed analysis of higher excitation levels in selected orbital spaces was performed on Fe(CO)2(NO)2, showing the importance of quasi degenerate correlation effects up to 4h-3p excitations.
Theoretical study of the electronic structure and photoelectron spectra of Ni(CO)4, Co(CO)3NO, Fe(CO)2(NO)2, MnCO(NO)3 and Cr(NO)4
DECLEVA, PIETRO;FRONZONI, GIOVANNA;
1991-01-01
Abstract
The electronic structure and ionization energies of the first transition series of isoelectronic carbonyl nitrosyls were studied using ab initio 2h-1p configuration interaction (CI) and local density calculations. A 2h-1p CI scheme is found to be fairly successful except for Fe(CO)2(NO)2 and notably superior to DSCF calculations. Excellent results are afforded by the local density approach based on the Xalpha potential. A detailed analysis of higher excitation levels in selected orbital spaces was performed on Fe(CO)2(NO)2, showing the importance of quasi degenerate correlation effects up to 4h-3p excitations.File in questo prodotto:
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