Semi empirical and Ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of substituted polyacetylene chain
We report accurate Ab initio studies of dipole polarizabilities and the first static hyperpolarizabilities (β) of polyacetylene with a number of substituents at the end part of the linear system. Geometries of all molecules were optimized at the Hartree–Fock level with the 6-311G++(d,p) basis set. T...
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| Format: | Article |
| Language: | English |
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Elsevier
2016-11-01
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| Series: | Arabian Journal of Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535212000196 |