ENERGY PARTITIONING USING 2-ELECTRON AVERAGE MATRICES

Authors
BOFILL JM POVILL A RUBIO J
Citation
Jm. Bofill et al., ENERGY PARTITIONING USING 2-ELECTRON AVERAGE MATRICES, Chemical physics letters, 222(1-2), 1994, pp. 51-57
Citations number
21
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
222
Issue
1-2
Year of publication
1994
Pages
51 - 57
Database
ISI
SICI code
0009-2614(1994)222:1-2<51:EPU2AM>2.0.ZU;2-N
Abstract
A partition of the molecular energy using the two-electron Hamiltonian matrix as well as the two-electron reduced density matrix for any typ e of wavefunction is proposed. Consequently, the molecular structure i s analyzed using the pair electron distribution only. The dissociation s of the Li2 and N2 molecules using different types of wavefunctions a re studied according to this energy partition.