A quest for the algorithm for evaluating the molecular hardness

International Journal of Quantum Chemistry

Volumn 111, Issue 9, 2011, Pages 1931-1941

  Ghosh, Dulal C ^a   Islam, Nazmul ^a  

^a UNIVERSITY OF KALYANI   (India)

Author keywords

electrostatic model of hardness; hardness difference and reaction energy; hardness equalization principle; HSAB principle; maximum hardness principle

Indexed keywords

AB INITIO; AB INITIO QUANTUM CHEMICAL METHODS; AVERAGING TECHNIQUE; COMPARATIVE STUDIES; DESCRIPTORS; ELECTROSTATIC MODEL OF HARDNESS; EXCHANGE REACTION; HARD-SOFT ACID-BASE; HARDNESS VALUES; HSAB PRINCIPLE; MATHEMATICAL ALGORITHMS; MAXIMUM HARDNESS PRINCIPLE; MOLECULAR HARDNESS; REACTION ENERGY; REACTION PATHS; REACTION SURFACES; SEMI-EMPIRICAL; VALIDITY TESTS;

ALGORITHMS; ATOMIC PHYSICS; ELECTROSTATICS; IODINE; QUANTUM CHEMISTRY; RATING; SURFACE REACTIONS;

HARDNESS;

EID: 79954423983     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22499     Document Type: Article

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