Abstract
Ab initio H-F SCF quantum-mechanical calculations of the energy of covalent bond deformation of a - CH//2CH//2 - ethylene repeat unit at strains up to epsilon equals 0. 6 are reported. The computational scheme involves subtracting energies of axially strained normal paraffins (n-C//3H//8, n-C//5H//1//2, and n-C//7H//1//6) differing in length by one ethylene unit. At small strains it is shown that the deformation is contributed to equally by C-C bond stretch and by CCC bond angle opening. At higher strains the majority of the deformation is accomplished by C-C stretch. The calculated elastic modulus is 405 GPa and the tensile strength of the polymer in the chain direction is 66 GPa.
Original language | English |
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Pages (from-to) | 6047-6051 |
Number of pages | 5 |
Journal | Journal of Applied Physics |
Volume | 50 |
Issue number | 10 |
DOIs | |
Publication status | Published - Oct 1979 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physics and Astronomy (miscellaneous)