Počet záznamů: 1
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
- 1.0341491 - ÚCHP 2010 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA AV ČR IAA4072403
Výzkumný záměr: CEZ:AV0Z40720504
Klíčová slova: chemical bonding * domain averaged fermi hole * non-nuclear attractors
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.918, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0005811
Počet záznamů: 1