Universidad de Granada
Facultad de Ciencias



Abstract: (Chemical Abstract 1999, 131:262792)


Electron-pair intracule (relative motion) and extracule (center-of-mass motion) densities are studied in both position and momentum spaces for the 1P and 3P terms of the group 2 atoms Be (atomic number Z = 4), Mg (Z = 12), Ca (Z = 20), Sr (Z = 38), Ba (Z = 56), and Ra (Z =88). In position space, the 1P-3P difference in the intracule densities shows that the probability of a small interelectronic distance is larger in the triplet for all the six atoms, as reported for the lightest Be atom in the literature. The position-space extracule density clarifies that the triplet electrons are more likely to be at oppsite positions with respect to the nucleus than the singlet electrons for all the atoms. In momentum space, the singlet generally has a larget probability of a small relative momentum between two electrons as a naïve manifestation of the Fermi hole in the triplet. The extracule density in momentum space shows that the 1P term has a distribution larger in a large center-of-mass momentum region than 3P term.

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