A novel, scalable algorithm for magnetic recording simulation
D.M. Newns, W.E. Donath, et al.
ISPE CE 2003
It is shown that bandwidths of some transitions can be calculated with good accuracy in the Pariser-Parr theory. For these calculations the critical point is a knowledge of the variation of the bond resonance integral β with respect to distance, which is given by κ= -d In(-β)/dR = 2.0 Å-1. Calculations are carried out for the bandwidths of the N-V transition of ethylene and the 1A1g→ 1E1u, 1E2g transitions of benzene and the intensities of the 1A1g→1B 2u, 1E2g transitions of benzene. Satisfactory agreement with experiment is obtained; the neglect of electronic repulsion terms is demonstrated to have a relatively small effect. Selection rules are established for the strength of vibrational coupling in alternant hydrocarbons.
D.M. Newns, W.E. Donath, et al.
ISPE CE 2003
D.M. Newns, W.E. Donath, et al.
IBM J. Res. Dev
F.E. Allen, G. Almasi, et al.
IBM Systems Journal
W.E. Donath, Prabhakar Kudva, et al.
ICCD 1999