Atomic Fukui indices from the topological theory of atoms in molecules applied to Hartree-Fock and correlated electron densities

Journal Article · Thu Oct 21 00:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100144a008· OSTI ID:5525554

Cioslowski, J; Martinov, M; Mixon, S T ^[1]

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1. Florida State Univ., Tallahassee, FL (United States)

Rigorous definitions of the atomic Fukui indices, based on the topological theory of atoms in molecules, are proposed. Spin contributions to the electron density responses to electron detachment/attachment are quantified with the intra- and interspin indices. The atomic Fukui indices are calculated within five different levels of approximation for a series of six oxygen-containing molecules. Results of these test calculations suggest that in order to obtain reliable estimates of the indices at least the ROHF level of theory has to be employed.

• OSTI ID: 5525554
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 97:42; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ORGANIC COMPOUNDS
ATOMIC MODELS
MOLECULAR MODELS
CARBON DIOXIDE
CARBON MONOXIDE
ELECTRON DENSITY
FORMALDEHYDE
FORMIC ACID
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
METHANOL
THEORETICAL DATA
TOPOLOGY
ALCOHOLS
ALDEHYDES
CALCULATION METHODS
CARBON COMPOUNDS
CARBON OXIDES
CARBOXYLIC ACIDS
CHALCOGENIDES
DATA
HYDROXY COMPOUNDS
INFORMATION
MATHEMATICS
MONOCARBOXYLIC ACIDS
NUMERICAL DATA
ORGANIC ACIDS
OXIDES
OXYGEN COMPOUNDS
400201* - Chemical & Physicochemical Properties
664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)
990200 - Mathematics & Computers