Journal of Chemical Physics, Vol.120, No.16, 7290-7297, 2004
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. (C) 2004 American Institute of Physics.