Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706, USA.
J Comput Chem. 2012 Nov 15;33(30):2363-79. doi: 10.1002/jcc.23060. Epub 2012 Jul 27.
We sketch the basic principles of natural bond orbital (NBO) theory, including critical discussion of its relationship to alternative bonding concepts and selected illustrations of its application to a broad spectrum of chemical bonding motifs. Particular emphasis is placed on the close NBO connections to prequantal bonding, and electromerism concepts, as well as the deep roots in quantal eigenvalue, superposition, and Pauli exclusion concepts that are manifested in many aspects of NBO donor-acceptor analysis. With respect to leading alternative perspectives, we identify similarities and differences that distinguish NBO theory from the corresponding precepts of valence bond theory, molecular orbital theory, and Bader's quantum theory of atoms in molecules, with critical discussion of the assumptions underlying characteristic differences in each case.
我们简述了自然键轨道（NBO）理论的基本原理，包括对其与替代成键概念的关系的批判性讨论，以及对其在广泛的成键模式中的应用的选择说明。特别强调了 NBO 与前量子成键和电子离域概念的紧密联系，以及在 NBO 供体-受体分析的许多方面表现出的量子本征值、叠加和泡利排斥概念的深刻根源。关于主要的替代观点，我们确定了 NBO 理论与价键理论、分子轨道理论和 Bader 的分子中原子的量子理论的相应原理之间的异同，批判性地讨论了每种情况中特征差异的假设。
