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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鈥揳cceptorsubstituted 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

Author: Zal茅sny, Robert
Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
Abstract: In this study we report on the electronic and vibrational (hyper)polarizabilities of donor鈥揳cceptorsubstituted 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
Document access: http://hdl.handle.net/2072/295501
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Din脿mica molecular
Funcional de densitat, Teoria del
Polaritzaci贸 (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: Recercat

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