Die Berechnung von Einelektronen-Integralen in der SCF-Xα-SW-Methode: II. Einelektronen-Eigenschaften

摘要

Based on the scattered-wave formalism the one-electron integrals have been investigated. It could be demonstrated that the integrals of the spheric-symmetrical regions can be determined conveniently. Caused by the complicated geometrical shape the contribution of the interatomic region to this integral was difficult to determine. A surface integral expression has been obtained as the solution which exact calculation will be very complicated and time consuming. Therefore a ZDO-analogous approximations are considered. By this means a formalism was derived which can be further reduced (simplified) and analysed relatively easily if a concrete operator is known.