Study of the electronic energy band structure of polyethylene using MINDO/3 |
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| Authors: | Michael JS Dewar Sung Ho Suck Paul K Weiner |
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| Institution: | Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA |
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| Abstract: | The electronic structure of polyethylene has been calculated using crystal orbital theory and the latest version (MINDO/3) of the MINDO semi-empirical SCF MO method. The results are in better agreement with the observed photoelectron spectrum than those given by an analogous calculation using MINDO/2, which in turn has been shown superior to treatments based on EHT, CNDO, INDO, or ab initio SCF procedures. |
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