Radial electron-pair densities in momentum space and shell structure of atoms |
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Authors: | Toshikatsu Koga Yuka Kato Hisashi Matsuyama |
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Institution: | (1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan, JP |
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Abstract: | The radial electron-pair intracule (relative motion) H(u) and extracule (center-of-mass motion) D(R) densities in position space were known to reveal four types of maxima which are related to the four inner electron shells,
K, L, M, and N, of atoms. The corresponding radial electron-pair intracule Hˉ(v) and extracule Dˉ(P) densities in momentum space are studied for the 102 atoms from He (atomic number Z=2) to Lr (Z=103). The densities Hˉ(v) and Dˉ(P) are found to have either one maximum or two maxima, and the numbers of maxima in Hˉ(v) and Dˉ(P) are the same for 98 atoms. For these atoms, the locations υ
max and P
max and the heights Hˉ
max
and Dˉ
max
of the corresponding maxima satisfy the approximate relations υ
max ≅ 2P
max and Hˉ
max
≅Dˉ
max
/2. On the basis of their Z-dependence, the maxima in Hˉ(v) and Dˉ(P) of the 102 atoms are classified into five types. Shell-pair decompositions of the radial densities show that these maxima
reflect five outer electron shells of atoms.
Received: 24 January 2001 / Accepted: 12 March 2001 / Published online: 13 June 2001 |
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Keywords: | : Radial electron-pair densities – Intracule and extracule – Momentum space – Shell structure – Atoms |
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