Citation
P. Kolandaivel et al., HYBRIDIZATION EFFECT ON CHEMICAL-POTENTIAL AND HARDNESS - A QUANTUM-CHEMICAL STUDY, Chemical physics letters, 259(1-2), 1996, pp. 138-141
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
259
Issue
1-2
Year of publication
1996
Pages
138 - 141
Database
ISI
SICI code
0009-2614(1996)259:1-2<138:HEOCAH>2.0.ZU;2-F
Abstract
The hybridization effect on two important quantities, chemical hardnes
s 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 amplitude
s of vibration. For the above study, three different types of hybrid o
rbital molecules, CH4, C2H6, C2H4 and C2H2, have been used.