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

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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
Παπαδόπουλος, Μάνθος Γ.
Luis, Josep M.
Krawczyk, Przemyslaw
Bulik, Ireneusz W.
Zalesny, Robert
Bartkowiak, Wojciech
Avramopoulos, Aggelos
Άρθρο σε επιστημονικό περιοδικό
2010-12-28
MELVILLE
In this study we report on the electronic and vibrational (hyper)polarizabilities of donor-acceptor-substituted 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.
Φυσική (EL)
Physics (EN)
Physics, Atomic, Molecular & Chemical
English
American Institute of Physics
Journal of Chemical Physics
© 2010 American Institute of Physics. [doi:10.1063/1.3516209]
© 2010 American Institute of Physics. [doi:10.1063/1.3516209] (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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