Atomic and molecular intracules for excited states.
Intracules in position space, momentum space and phase space have been calculated for low-lying excited states of the He atom, Be atom, formaldehyde and butadiene. The phase-space intracules (Wigner intracules) provide significantly more information than the position- and momentum-space intracules, particularly for the Be atom. Exchange effects are investigated through the differences between corresponding singlet and triplet states.
Besley
Nicholas A
NA
School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom. nick.besley@nottingham.ac.uk
Gill
Peter M W
PM