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Maximum hardness in P6 isomers (1994)

Warren, D. Scott ; Gimarc, Benjamin M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 207-213

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Parr and Chattaraj proposed a principle of maximum hardness for stable molecular structures. Pearson and Palke used ab initio SCF MO calculations for ammonia and ethane to demonstrate the operation of the principle. In this paper, we present ab initio SCF MO results for five isomeric forms of the homoatomic P6 cluster as further support for the principle of maximum hardness. © 1994 John Wiley & Sons, Inc.

Additional Material: 5 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560490312

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