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Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
Author(s) -
Weinhold Frank
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23060
Subject(s) - natural bond orbital , valence bond theory , pauli exclusion principle , chemical bond , atoms in molecules , computational chemistry , theoretical physics , molecular orbital theory , chemistry , molecule , density functional theory , chemical physics , molecular orbital , physics , quantum mechanics
Abstract 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. © 2012 Wiley Periodicals, Inc.