ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Description / Table of Contents:
Zusammenfassung Es wird ein auf der Störungsrechnung basierendes ab initio Verfahren skizziert. Die nullte NÄherung ist ein System von Elektronen in einem Kasten bestimmter Grö\e und ohne Wechselwirkung. Die Störungsrechnung wird mittels der Brückner-Goldstone-Reihe durchgeführt, wobei noch die Glieder dritter Ordnung miteinbezogen werden.
Notes:
Abstract The extent of the computational work connected with the usual SCF-LCAO-procedure (i) increases enormously with the size of the molecule and (ii) has to be completely redone upon every change of the positions of the nuclei. Starting from this fact it is suggested to work with a procedure which can be based on the standard set of free electron functions. A number of electrons without interaction, enclosed in a box with constant potential, is regarded as an unperturbed system and the perturbation is the potential of the nuclei as well as the electron interaction. In order to make actual calculations possible it is necessary to perform the transition to a system which consists of a large number of molecules under consideration forming a lattice with each other. One can then use the formalism of the Brückner-Goldstone series, this procedure now being roughly independent of the number of electrons of the single molecule. The expressions for the graphs up to the third order are given.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526429
