A SPHERICALLY AVERAGED REPRESENTATION OF THE ATOMIC ONE-PARTICLE REDUCED DENSITY-MATRIX

Authors
SCHMIDER H SMITH VH
Citation
H. Schmider et Vh. Smith, A SPHERICALLY AVERAGED REPRESENTATION OF THE ATOMIC ONE-PARTICLE REDUCED DENSITY-MATRIX, Theoretica Chimica Acta, 86(1-2), 1993, pp. 115-127
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
86
Issue
1-2
Year of publication
1993
Pages
115 - 127
Database
ISI
SICI code
0040-5744(1993)86:1-2<115:ASAROT>2.0.ZU;2-C
Abstract
A new way of representing the one-particle reduced density matrix (ODM ) of closed-shell atoms in a spherically averaged manner is presented, and connections of this representation to the radial density distribu tion D(R) and the isotropic reciprocal form factor B(s) are shown. In this representation, certain characteristics of the angular nodal stru cture of the natural orbitals (NOs) are preserved. Examples of hydroge nic orbitals and near-Hartree-Fock wave functions for some closed-shel l atoms are given.