Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: Molecular properties from density functional theory orbital energies

Journal of Physical Chemistry A

Volumn 107, Issue 20, 2003, Pages 4184-4195

  Zhan, Chang Guo ^a   Nichols, Jeffrey A ^a,b   Dixon, David A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ENERGY GAP; HARDNESS; IONIZATION; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION;

ELECTONEGATIVITY; ELECTRON AFFINITY; ELECTRON EXCITATION ENERGY; IONIZATION POTENTIAL; MOLECULAR PROPERTIES; ORBITAL ENERGIES;

MOLECULAR DYNAMICS;

EID: 0038281434     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0225774     Document Type: Article

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