Abstract
Crystal orbital coupled-perturbed Hartree-Fock (CPHF) static and dynamic (S/D) polarizabilities were computed for polydiacetylene (PDA) and polybutatriene (PBT). The static CPHF/6-31G second-order hyperpolarizability of PBT was found to be 67 times larger than that of PDA. It was shown from the calculations that a smaller S/D produced a larger polarizability and second-order hyperpolarizability of PDA.
Original language | English |
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Pages (from-to) | 385-395 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 117 |
Issue number | 1 |
DOIs | |
Publication status | Published - Jul 1 2002 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry