Theoretical and experimental study of the low energy ionic states of π-cyclopentadienylnickel nitrosyl

Autor:	Ian H. Hillier, Stephen D. Evans, Antony F. Orchard, Martyn F. Guest
Rok vydání:	1974
Předmět:	Low energy Chemistry Ionization Physics::Atomic and Molecular Clusters Ab initio Relaxation (physics) Ionic bonding Physics::Atomic Physics Atomic physics Physics::Atmospheric and Oceanic Physics Spectral line Interpretation (model theory)
Zdroj:	J. Chem. Soc., Faraday Trans. 2. 70:417-421
ISSN:	0300-9238
DOI:	10.1039/f29747000417
Popis:	The He(I) photoelectron spectra of (π-C5H5)NiNO and (π-C5H4CH3)NiNO are reported. Ab initio SCF m.o. calculations utilizing Koopmans' theorem fail to provide a satisfactory interpretation of the spectra. When account is taken of the orbital relaxation occurring on ionization good agreement between theory and experiment results.
Databáze:	OpenAIRE
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