Expansion coefficients and moments of electron momentum densities for singly charged ions

Citation
T. Koga et al., Expansion coefficients and moments of electron momentum densities for singly charged ions, THEOR CH AC, 103(1), 1999, pp. 70-76
Citations number
37
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
103
Issue
1
Year of publication
1999
Pages
70 - 76
Database
ISI
SICI code
1432-881X(199911)103:1<70:ECAMOE>2.0.ZU;2-8
Abstract
Numerical Hartree-Fock calculations of the first three coefficients of the MacLaurin expansion and the leading coefficient of the large-p asymptotic e xpansion of the electron momentum densities Pi(p) are reported for 54 singl y charged atomic cations fi-om He+ (atomic number Z = 2) to Cs+ (Z = 55) an d 43 anions from. H- (Z = 1) to I- (Z = 53) in their experimental ground st ates. We also report all the finite moments [p(k)] (-2 less than or equal t o k less than or equal to +4) of the momentum densities Pi(p) for the above -mentioned 97 ionic species. The results are compared with the previous one s for neutral atoms [Koga and Thakkar (1996) J Phys B 29: 2973], and the de pendence of the expansion coefficients and moments on nuclear charge is dis cussed among isoelectronic species.