The vibrational spectrum of solid ferrocene by inelastic neutron scattering

The vibrational spectrum of solid ferrocene by inelastic neutron scattering

Kemner, E.
De Schepper, I.M.
Kearley, G.J.
Jayasooriya, U.A.

Applied Sciences

Radiation, Radionuclides and Reactors

2000-06-22

We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the neutron spectrum and so remove ambiguities existing in the literature. There is also consistency between the calculated potential energy of a single ferrocene molecule for different orientations, ?, of the two cyclopentadienyl C5H5 rings with respect to each other, which shows a potential barrier of 0.9 kcal/mol, and electron diffraction, and between the calculated shallow minimum at ?=9 deg and x-ray diffraction.

density functional theory
neutron diffraction
vibrational modes
ab initio calculations
organometallic compounds
iron compounds

http://resolver.tudelft.nl/uuid:2fe6ad2d-24b9-44b3-9d1a-0c42d28e7de5

https://doi.org/10.1063/1.481731

American Institute of Physics

0021-9606

http://link.aip.org/link/JCPSA6/v112/i24/p10926/s1

Journal of Chemical Physics, 112 (24), 2000

Institutional Repository

journal article

(c) 2000 The Author(s); American Institute of Physics