Strong oscillations in molecular valence photoemission intensities.
Photoemission from the two outermost ionizations [highest occupied molecular orbitals (HOMO and HOMO-1)] of Mg(eta(5)-C(5)H(5))(2) has been studied with synchrotron radiation in the gas phase. Strong oscillations in the HOMO-1/HOMO ratio, qualitatively similar to those well-known for fullerenes, are found. Excellent agreement with the experimental ratio is provided by accurate cross section calculations both at the density-functional theory and time-dependent density-functional theory level, indicating that a many electron response has a minor role for this effect. A comparison with the calculated values for other metal sandwich compounds indicate that the presence of oscillations is a widespread phenomenon, and a potential source of interesting information on the structural and electronic properties of the target molecule.
Dipartimento di Scienze Chimiche, Università di Trieste, Italy.
Piero
P
Decleva
Giovanna
G
Fronzoni
Mauro
M
Stener
Monica
M
de Simone
Marcello
M
Coreno
Jennifer C
JC
Green
Nilay
N
Hazari
Oksana
O
Plekan