Helena M. Petrilli, Peter E. Blöchl
Physical Review B - CMMP
A first-principles molecular dynamics calculation of ferrocene [Fe(C 5H5)2] at 300 K, based on the local density approximation, is presented. Kohn-Sham equations and forces on the atoms are obtained using the projector augmented wave technique. Frequencies and eigenmodes are derived by fitting a system of harmonic oscillators to the molecular dynamics trajectory. Frequency shifts for deuterated ferrocene [Fe(C5D5)2, ferrocene-d10] and the corresponding eigenvectors are obtained by diagonalizing the dynamical matrix after renormalizing it according to the changed masses. Most experimental and theoretical frequencies agree to about 2.5% (or 20 wave numbers), with the exception of six modes for which a new assignment is proposed. © 1994 American Institute of Physics.
Helena M. Petrilli, Peter E. Blöchl
Physical Review B - CMMP
Tom K. Woo, Peter M. Margl, et al.
JACS
Peter E. Blöchl, Enrico Smargiassi, et al.
Physical Review Letters
Ernst Nusterer, Peter E. Blöchl, et al.
Angewandte Chemie (International Edition in English)