Chemical Insight from Quantum Monte Carlo:
Single Electron Densities and Energy Partitioning
Pr. Arne Lüchow, Institut für Physikalische Chemie, RWTH Aachen,
Allemagne
Mardi 5 juin à 14 h 30, salle de réunion, IMPMC, tour 22-23, 4e étage
The most probable electron arrangement in a molecule has been
discussed in relation to Lewis pairs for many decades. Now it is
possible to calculate it accurately for highly accurate wave functions.
A few examples will be discussed.
QMC produces large samples of |Psi|^2 allowing to generate single
electron densities that describe the electron fluctuation around the
most probable arrangement. These highly local densities seem to
visualize Lewis pairs.
Furthermore, it is possible within the QMC method to partition the
total energy according to contributions of and interactions between
single electron densities. First results are presented.