On the use of fractional charges for computing Fukui functions

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 931-936

  Fitzgerald, George ^a  

^a ACCELRYS INC   (United States)

Author keywords

DFT; Fractional charges; Fukui function; Reactivity

Indexed keywords

ERRORS; MOLECULAR MODELING; MOLECULAR ORBITALS; PROBABILITY DENSITY FUNCTION;

COMPUTATIONAL ERRORS; CONVENTIONAL APPROACHES; DFT; EIGENVALUES; FINITE DIFFERENCES; FRACTIONAL CHARGES; FUKUI FUNCTION; FUKUI FUNCTIONS; HIGHEST OCCUPIED MOLECULAR ORBITALS; LOWEST UNOCCUPIED MOLECULAR ORBITALS; MOLECULAR CATIONS; ORGANIC MOLECULES; REACTIVITY;

MOLECULES;

EID: 56749173504     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802073065     Document Type: Article

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