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Volumn 33, Issue 30, 2012, Pages 2363-2379

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

Author keywords

chemical bonding interactions; molecular orbital theory; NBO theory; QTAIM theory; valence bond theory

Indexed keywords

CHEMICAL BONDINGS; MOLECULAR ORBITAL THEORY; NBO THEORY; QTAIM THEORY; VALENCE BOND THEORY;

EID: 84867581417     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23060     Document Type: Review
Times cited : (577)

References (126)
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    • For example, the "What is a Bond?" link of the "Theory of Atoms in Molecules" website (http://www.chemistry.mcmaster.ca/aim/aim-2. html) exhibits numerous such molecular graphs with the remark, "The molecular graph undergoes discontinuous and abrupt changes. when this occurs, one makes or breaks certain of the bonds and changes one structure into another." Accessed on March 1, 2012.
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    • NBOs (like all Hermitian eigenfunctions) are intrinsically orthogonal, but the visual imagery of pre-orthogonal PNBOs and Mulliken-type relationships permit colloquial usage of older "overlap" terminology
    • NBOs (like all Hermitian eigenfunctions) are intrinsically orthogonal, but the visual imagery of pre-orthogonal PNBOs and Mulliken-type relationships permit colloquial usage of older "overlap" terminology.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.