TY  - JOUR
A1  - Schmidtke, Hans-Herbert
T1  - Kinetic and potential energy partitioning for antibonding molecular orbitals
T2  - Zeitschrift für Naturforschung, A
N2  - Expectation values of kinetic and potential energy are calculated for some lower antibonding orbital states of simple diatomic molecules using H2+ and HeH2+ as test cases. Common LCAO-MO theory and a scaling procedure are applied which allow an analysis of atomic orbital interactions in terms of RUEDENBERG'S1 promotion and interference effect at various internuclear distances. Contributions to the total energy at different regions of interatomic separations are discussed in detail. A characteristic increase of the kinetic energy is observed for antibonding linear combinations at distances where chemical bonding occurs.
Y1  - 2014
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/74051
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-740513
SN  - 1865-7109
VL  - 25
IS  - 4
SP  - 542
EP  - 547
PB  - Verlag der Zeitschrift für Naturforschung
CY  - Tübingen
ER  -