Anatomy of Bond Formation. Domain-Averaged Fermi holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4 and F2

0341491 - ÚCHP 2010 RIV US eng J - Journal Article
Ponec, Robert - Cooper, D.L.
Anatomy of Bond Formation. Domain-Averaged Fermi holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4 and F2.
Journal of Physical Chemistry A. Roč. 111, č. 44 (2007), s. 11294-11301. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA4072403
Institutional research plan: CEZ:AV0Z40720504
Keywords : chemical bonding * domain averaged fermi hole * non-nuclear attractors
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.918, year: 2007

Domain-averaged Fermi hole (DAFH) analysis represents a relatively new strategy for extracting useful new insights into electronic structure and bonding from correlated wave functions. We analyze a full-valence CASSCF description of the Li4 rhombus, in order to discern the role played by the domains of the non-nuclear attractors in the sharing of the valence electrons. Similarly we examine the electron reorganization that accompanies the bond dissociation process in the Li2 molecule, which also features such a non-nuclear attractor for a significant range of nuclear separations. We also investigate the breaking of the relatively weak F F bond in F2, in order to determine the extent to which the DAFH analysis of such a system differs from that of a more conventional homopolar bond, such as the one in H2.
Permanent Link: http://hdl.handle.net/11104/0005811