The electronic structure of (μ-CO)2-[Rh(η5-C5R5)]2 (I) and (μ-CO)2- [Ni(μ5-C5H5)]2 (II) (hereafter η5-C5H5 = Cp; η5-C5R5 = Cp', R = CH3) has been accurately investigated carrying out first principle DV-Xα calculations. The theoretical data have been related to the He I and He II gas-phase photoelectron (PE) spectra adopting the transition state procedure. An excellent matching between theory and experiment has been found allowing a detailed assignment of all the PE experimental features. The relative intensity changes experimentally found on passing from the He I to the He II ionizing source are well in tune with the atomic compositions of the corresponding MOs.
Multicentered Interactions in Carbonyl Bridged Dimers by UV-PE Spectroscopy and DV-Xα Quantum Mechanical Calculations
DAL COLLE, Maurizio;
1990
Abstract
The electronic structure of (μ-CO)2-[Rh(η5-C5R5)]2 (I) and (μ-CO)2- [Ni(μ5-C5H5)]2 (II) (hereafter η5-C5H5 = Cp; η5-C5R5 = Cp', R = CH3) has been accurately investigated carrying out first principle DV-Xα calculations. The theoretical data have been related to the He I and He II gas-phase photoelectron (PE) spectra adopting the transition state procedure. An excellent matching between theory and experiment has been found allowing a detailed assignment of all the PE experimental features. The relative intensity changes experimentally found on passing from the He I to the He II ionizing source are well in tune with the atomic compositions of the corresponding MOs.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
