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Criteria of maximum overlap and minimum orbital energy in molecular orbital studies of conformations of transition-metal carbene and carbyne complexes

โœ Scribed by Kostic, Nenad M.; Fenske, Richard F.


Book ID
126661767
Publisher
American Chemical Society
Year
1982
Tongue
English
Weight
790 KB
Volume
104
Category
Article
ISSN
0002-7863

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Localized molecular orbital studies of t
โœ Carol M. Kirkpatrick; Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 539 KB

Localized molecular orbitals (LMOs) for several octahedral complexes are presented. Wavefunctions are calculated within the PRDDO approximations and localized by the Boys criterion. Complexes of general formula (NH3),(CO)6-,M, M = Cro or Mn' and x = 1, 2, or 3 illustrate the general trends for carbo