Density Functional Calculations of Metal Clusters: Structure, Dynamics, and Reactivity - Metallic Systems: A Quantum Chemist's Perspective - page 311

44,300 44,350 44,400 44,450 44,500 44,550

44,300 44,350 44,400 44,450 44,500 44,550

44,300 44,350 44,400

Frequency (cm -1 )

44,450 44,500 44,550

A 1 2 . tran-
sition.at.room.temperature.(b).and.700.K.(c)..Both.simulated.spectra.were.convoluted.with.a.
5.cm −1 .FWHM.Lorentzian.line.shape.to.simulate.the.(rotational).width.of.the.experimental.
bands..(Reprinted.from.Calaminici,.P..et.al.,. J. Chem. Phys .,.114(9),. March. 1,.4036,.2001..
With.permission.)

Experimental.(a).and.simulated.PFI-ZEKE.spectrum.for.the. 2

3
ʹ → ʹ

FIGURE 9.21