Domain-Averaged Fermi Holes - A New Means of Visualization of Chemical Bonds. Bonding in Hypervalent Molecules

0166193 - UCHP-M 20013049 RIV US eng J - Článek v odborném periodiku
Ponec, Robert - Roithová, Jana
Domain-Averaged Fermi Holes - A New Means of Visualization of Chemical Bonds. Bonding in Hypervalent Molecules.
Theoretical Chemistry Accounts. Roč. 105, 4-5 (2001), s. 383-392. ISSN 1432-881X. E-ISSN 1432-2234
Grant CEP: GA AV ČR IAA4072006; GA MŠMT OC D9.20
Výzkumný záměr: CEZ:AV0Z4072921
Klíčová slova: domain-averaged Fermi holes * chemical bonding * hypervalence
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.277, rok: 2001

The nature of bonding in several hypervalent molecules was analyzed at the ab initio SCF level using the recently proposed methodology based on the analysis of domain-averaged Fermi holes. The results of the analysis demonstrate that, for sufficiently flexible basis sets, the expansion of the valence shell does indeed take place for second row central atoms in PF5, SF4 and SF6. On the other hand, no such expansion was observed for the first row N atom in NF5.
Trvalý link: http://hdl.handle.net/11104/0063335