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Atomic and molecular intracules for excited states

Besley, Nicholas A.; Gill, Peter M. W.


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.

CollectionsANU Research Publications
Date published: 2004-04-22
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1690233


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