ISSN:
1432-2234
Keywords:
Diatomic molecules, bonding criteria for ∼
;
Orbital energies
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Bonding criteria for molecular orbitals in diatomic molecules are discussed. An orbital force criterion is shown to have several conceptual and practical advantages, providing a basis for the investigation of inter-relations among many of the commonly employed criteria. It is found that interconsistency among those criteria is guaranteed, within the framework of Koopmans' Theorem, if the orbital energies are monotonic in the range (R e, ∞). The application of the orbital force criterion to the second row homonuclear diatomics exhibits reasonable chemical trends concerning the valence-shell orbitals, as well as indications of a slightly antibonding nature of the inner orbitals.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00578227
