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Maximum hardness in P 6 isomers
Author(s) -
Warren D. Scott,
Gimarc Benjamin M.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560490312
Subject(s) - ab initio , computational chemistry , cluster (spacecraft) , ammonia , thermodynamics , ab initio quantum chemistry methods , chemistry , materials science , molecule , crystallography , physics , organic chemistry , computer science , programming language
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 P 6 cluster as further support for the principle of maximum hardness. © 1994 John Wiley & Sons, Inc.