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 |
|---|---|
| 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 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene. / Gu, Feng Long; Aoki, Yuriko; Bishop, David M.
In: Journal of Chemical Physics, Vol. 117, No. 1, 01.07.2002, p. 385-395.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene
AU - Gu, Feng Long
AU - Aoki, Yuriko
AU - Bishop, David M.
PY - 2002/7/1
Y1 - 2002/7/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0036639911&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036639911&partnerID=8YFLogxK
U2 - 10.1063/1.1480876
DO - 10.1063/1.1480876
M3 - Article
AN - SCOPUS:0036639911
VL - 117
SP - 385
EP - 395
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -