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Application of semi-empirical molecular orbital methods to the calculation of properties of ionic crystals

✍ Scribed by Michael R. Hayns; Lenard Dissado

Publisher
Springer
Year
1975
Tongue
English
Weight
685 KB
Volume
37
Category
Article
ISSN
1432-2234

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Calculations using the MNDO HE molecular\*rbital method predict that NHd, PH4 and H$3 are stable free radicals, and that local minima exist for H30 and H2Cl. The tendency of MNDO to overestimate the stability of such systems is traced to its neglect of overlap integrals. Results for Hz (both ground