Calculation of ionization potential and chemical hardness: A comparative study of different methods

International Journal of Quantum Chemistry

Volumn 109, Issue 4, 2009, Pages 764-771

  Shankar, R ^a   Senthilkumar, K ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

Chemical hardness; Electronegativity; Ionization potential; Koopman's theorem; Statistical average of orbital potential

Indexed keywords

ATOMS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; ELECTRONEGATIVITY; HARDNESS; MOLYBDENUM; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; VALUE ENGINEERING;

AB-INITIO; CHEMICAL HARDNESS; COMPARATIVE STUDIES; DENSITY FUNCTIONAL THEORY METHODS; DFT-GGA; EFFICIENT METHODS; EXCHANGE-CORRELATION FUNCTIONAL; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HARTREE-FOCK ORBITALS; KOOPMAN'S THEOREM; MODEL EXCHANGES; ORBITAL ENERGIES; SECOND ORDER PERTURBATIONS; STATISTICAL AVERAGE OF ORBITAL POTENTIAL; SYSTEMATIC ANALYSIS; THEORETICAL RESULTS;

IONIZATION POTENTIAL;

EID: 62449339189     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21883     Document Type: Article

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