Atomic and molecular intracules for excited states
Date
2004-04-22
Authors
Besley, Nicholas A.
Gill, Peter M. W.
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American Institute of Physics (AIP)
Abstract
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.
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Keywords: Beryllium; Butadiene; Carrier concentration; Formaldehyde; Helium; Numerical analysis; Probability density function; Electron wave functions; Excited states; Molecular intracules; Momentum space; Electron energy levels
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The Journal of Chemical Physics
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Journal article
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