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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

American Institute of Physics

Autor: Zaleśny, Robert
Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
Data: 15 febrer 2020
Resum: 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
Accés al document: http://hdl.handle.net/2072/372797
Llenguatge: eng
Editor: American Institute of Physics
Drets: Tots els drets reservats
Matèria: Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
Títol: Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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