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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

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

© Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308

American Institute of Physics

Author: Zalésny, Robert
Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
Date: 2010
Abstract: 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
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Citation: 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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3432
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3516209
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308
Rights: Tots els drets reservats
Subject: Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
Title: Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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