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Recursion formulas for some determinants met in the molecular-orbital method

โœ Scribed by A. L. Chistyakov


Book ID
112436847
Publisher
Springer
Year
1959
Tongue
English
Weight
94 KB
Volume
8
Category
Article
ISSN
1573-9171

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An analysis of predictions by the semi-e
โœ N.Colin Baird; Graham C. Hadley ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 688 KB

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