New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches
文献情報
Florian Massuyeau, Eric Faulques, Camille Latouche, Vincenzo Barone
The structure, spectroscopic parameters and optical properties of stilbene have been investigated by a computational protocol including suitable treatment of anharmonic contributions together with new experimental results. A full reproduction of the 500–3500 cm−1 IR spectrum has been possible using the VPT2 approach and new insights are provided in the 6000 cm−1 region where typical signatures have been characterized as a set of overtones and combination bands. Vibrational contributions to electronic transitions have been taken into account to simulate the optical (absorption and emission) properties of stilbene. Spectra simulated by employing the state-of-the-art Adiabatic Hessian model coupled to global hybrid functionals are in remarkable agreement with their experimental counterparts and the inclusion of Herzberg–Teller contributions further improves the results with respect to those delivered by the basic Franck–Condon model.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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