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Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order

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Dick, Bernhard ; Freund, Hans Joachim
Date of publication of this fulltext: 05 Aug 2009 13:50


A Cohen-type bond-order (I. Cohen, 1972) anal. in terms of orthogonalized at. basis functions is given, which can be used to analyze neglect-of-differential-overlap wave functions of large org. and organometallic mols. For small mols., the results from this method agreed with the results obtained with the same anal. based on ab-initio STO-3G wave functions. For large planar arom. systems, these ...


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