Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding

Journal of Computational Chemistry

Volumn 33, Issue 30, 2012, Pages 2440-2449

  Weinhold, Frank ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

bond critical point; chemical bonding interaction; natural bond orbitals; quantum theory of atoms in molecules; wavefunction analysis

Indexed keywords

ATOMS IN MOLECULES; BOND CRITICAL POINTS; BOND PATHS; CHEMICAL BONDINGS; DESCRIPTORS; NATURAL BOND ORBITAL; NBO ANALYSIS; ORBITAL COMPONENTS; QUANTUM THEORY OF ATOMS IN MOLECULES; TOPOLOGICAL DESCRIPTORS;

QUANTUM THEORY; TOPOLOGY;

CHEMICAL BONDS;

ACROLEIN; HELIUM; METHYLAMINE; NICKEL; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

ACROLEIN; HELIUM; METHYLAMINES; NICKEL; QUANTUM THEORY; WATER;

EID: 84867576982     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23057     Document Type: Article

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