Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals
作者： Stefan Dapprich , Gernot Frenking
DOI: 10.1021/J100023A009
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摘要: … orbitals of the donor and the unoccupied orbitals of the acceptor; (ii) the back donation b given by the mixing of the occupied orbitals … ) a positive partial charge of 0.297 electron at CO in …
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