Calculation of the Mechanical and Optical Properties of Polyethylene Including Electron Correlation Effects
作者： Sándor Suhai
DOI: 10.1007/978-94-009-6366-5_6
关键词: Ultimate tensile strength 、 Materials science 、 Exciton 、 Composite material 、 Molecular physics 、 Polyethylene 、 Elastic modulus 、 Crystal 、 Perturbation theory 、 First principle 、 Electronic correlation
摘要: The microscopic longitudinal elastic modulus, deviations from Hooke’s law, the maximum of retractive force and tensil strength are calculated for single infinite polyethylene chains using a first principle crystal orbital method including electron correlation effects by perturbation theory. ultraviolet spectrum is interpreted in terms singlet charge transfer excitons.
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