Localized molecular orbital studies of t
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Carol M. Kirkpatrick; Dennis S. Marynick
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Article
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1985
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John Wiley and Sons
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English
โ 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