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Comparison of ab initio and empirical approaches to the quartz surface

✍ Scribed by M.V Koudriachova; J.V.L Beckers; S.W de Leeuw


Book ID
117626380
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
103 KB
Volume
17
Category
Article
ISSN
0927-0256

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The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynol