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The electric field gradients (EFG’s) at the nucleus are calculated as a function of internuclear separation in the X 2 Σ g+ and B 2 Σ u+ electronic states of the nitrogen molecule cation using the internally contracted multireference configuration interaction (icMRCI) method. The EFG’s and potential energy functions (PEF’s) are used to estimate the 14N nuclear...
The electron-pair density distributions of a series of 25 Fischer carbene complexes of the type (CO) 5 Cr C(X)R (X=H, OH, OCH 3 , NH 2 , NHCH 3 and R=H, CH 3 , CH CH 2 , Ph, C CH) are analyzed using the Atoms in Molecules theory. Localization and delocalization indices are used to characterize the electron pairing taking place in the Cr C X moiety...
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