Ítem
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Zalésny, Robert
Bulik, Ireneusz W. Bartkowiak, Wojciech Luis Luis, Josep Maria Avramopoulos, Aggelos Papadopoulos, Manthos G. Krawczyk, Przemyslaw |
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| 2010 | |
| In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear relaxation first hyperpolarizability are found to be quite important in the case of two considered isomers (cis and trans). Although the double-harmonic term is found to be the largest in terms of magnitude, it is shown that the total value of the nuclear relaxation contribution to vibrational first hyperpolarizability is a result of subtle interplay of higher-order contributions. As a part of the study, we also assess the performance of long-range-corrected density functional theory in determining vibrational contributions to electric dipole (hyper)polarizabilities. In most cases, the applied long-range-corrected exchange correlation potentials amend the drawbacks of their conventional counterparts | |
| application/pdf | |
| Zalésny, R., Bulik, I.W., Bartkowiak, W., Luis Luis, J.M., Avramopoulos, A., Papadopoulos, M., et al. (2010). Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. Journal of Chemical Physics, 133 (24), 244308-1 - 244308-7. Recuperat 16 juny de 2011, a http://jcp.aip.org/resource/1/jcpsa6/v133/i24/p244308_s1 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3432 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3516209 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308 | |
| Tots els drets reservats | |
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Dinàmica molecular
Funcional de densitat, Teoria del Polarització (Electricitat) Density functionals Molecular dynamics Polarization (Electricity) |
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| Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
