Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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.
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