Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 30, Pages 2440-2449Publisher
WILEY
DOI: 10.1002/jcc.23057
Keywords
quantum theory of atoms in molecules; natural bond orbitals; bond critical point; wavefunction analysis; chemical bonding interaction
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We have developed a Natural Bond Critical Point (NBCP) module for the natural bond orbital (NBO) program that allows mutual analysis of NBO-based versus Bader-type quantum theory of atoms in molecules (QTAIM) topological descriptors of chemical bonding interactions. Conventional QTAIM bond path and bond critical point (BCP) descriptors deduced from total electron density ?(r) can thereby be compared with analogous natural (NBCP) descriptors for idealized densities ?NAIM(r) composed solely from NBO-based natural atoms in molecules (NAIM) at the terminal nuclei. Standard ?(rBCP) and ?2?(rBCP) descriptors can also be decomposed into unique contributions from individual NBOs or other localized, semilocalized, or delocalized orbital components. These results allow one to recognize many relationships between QTAIM and NBO analyses, showing why close correlations are often found between NBO-based versus ?(rBCP)-based characterizations of chemical bonding interactions, despite strongly divergent conceptions of the atom in the molecule. (c) 2012 Wiley Periodicals, Inc.
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