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Semi-empirical LCAO band structures

✍ Scribed by R.P. Messmer

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
327 KB
Volume
11
Category
Article
ISSN
0009-2614

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✦ Synopsis

Recently we have used 3 semi-empiriwl LCAO molecular orbital method (EstcndLd HiickclThLulry) on a n~olecular cluster to investigate the natwe of some deep defect levels in diamond. Here we still us3 this s;lmc a!U proccdure to obtain the band structure of the infinite lattice. The results agrtie well with other band structure cztcllhtkyq providing> parti explanation for the success of the cluster mlcuhtions, and the Possibility of 3 wider utility of LCAO methods in solids.

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## Abstract Applying the Bell‐Evans‐polanyi principle to mass spectrometric gramentations gives a relationship for calculating their activation energies from various MO data, such as heats of formation and electronic populations. Additionally, a possible extension of the original Bell‐Evans‐Polanyi