Accurate Thomas–Fermi–Dirac calculations for diatomic systems

✍ Scribed by K. Yonei; J. Goodisman

• Publisher: John Wiley and Sons
• Year: 1977
• Tongue: English
• Weight: 863 KB
• Volume: 11
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560110113

✦ Synopsis

Abstract

The Thomas–Fermi–Dirac equation for the electron density in a homonuclear diatomic system is solved numerically. The problems arising and methods of dealing with them are discussed and attention is given to the accuracy of the calculated energies. Comparisons are made to previously published work employing approximations, permitting a discussion of their utility.