The hybridization effect on two important quantities, chemical hardness and chemical potential, has been studied by HF-SCF theory using a 6-31G basis set. The maximum hardness principle has been tested for C-C and C-H symmetric stretching with positive and negative mean amplitudes of vibration. For
Chemical hardness and the electronic chemical potential
β Scribed by Ralph G. Pearson
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 688 KB
- Volume
- 198-200
- Category
- Article
- ISSN
- 0020-1693
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β¦ Synopsis
The properties of the electronic chemical potential, Jo and the chemical hardness, 7, are summarized. Rulesof-thumb are given for predicting the changes in p and 77 when small subsystems are combined to form larger systems. In general, the hardness increases when the energy decreases. Covalent bonding and ionic bonding give rather different results in both p and 17.
π SIMILAR VOLUMES
In the present investigation, chemical hardness and electronic chemical potential for isomers of different molecules were studied by taking into account the Ε½ . Ε½ principle of maximum hardness. Different isomers of the molecules, XC O OX X s F, . Cl , C H NO, C H , and HCNC, were considered for the
To elucidate the effects of overall molecular shape upon the electronic response properties of molecules and nanoclusters we recently have considered various jellium cluster models for the mean excitation energy. Here we apply similar models to characterize the relationship among gross molecular sha