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.
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Besley_Atomic_and_molecular_2004.pdf||Published Version||280.08 kB||Adobe PDF|
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