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Electrostatic corrections to extended Hückel theory

✍ Scribed by R. Carbó; J. M. Fornos; J. A. Hernández; F. Sanz

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
268 KB
Volume
11
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An electrostatic correction to the energy of the EH method is deduced from the Hartree energy. A recent correction, due to Anderson and Hoffmann, is easily deduced as a particular case. Some calculations show how the correction can improve the description of stretching problems by EH calculations but poor results are obtained in bending and torsion problems.

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