Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Journal of Chemical Physics

Volumn 117, Issue 23, 2002, Pages 10561-10570

  Torrent Sucarrat, Miquel ^a   Luis, Josep M ^a   Duran, Miquel ^a   Solà, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENZENE; CHEMICAL REACTIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; HARDNESS; MATRIX ALGEBRA; MAXIMUM PRINCIPLE; MOLECULAR STRUCTURE; QUANTUM THEORY; ROTATION; TEMPERATURE;

BOND LENGTH ALTERNATION; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY EQUALIZATION PRINCIPLE; HESSIAN MATRIX; MAXIMUM HARDNESS PRINCIPLE; MINIMUM POLARIZABILITY PRINCIPLE; MOLECULAR DISTORTION; QUADRATIC CONFIGURATION INTERACTION;

MOLECULAR VIBRATIONS;

EID: 0037115897     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1517990     Document Type: Article

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63. We have not attempted to calculate the hardness through Eq. (5) for systems depicted in Figs. 3 and 4 because of computational limitations.