التفاصيل البيبلوغرافية
| العنوان: |
Valence shell electronically excited states of norbornadiene and quadricyclane. |
| المؤلفون: |
Cooper, Joseph C., Holland, David M. P., Ingle, Rebecca A., Bonanomi, Matteo, Faccialà, Davide, De Oliveira, Nelson, Abid, Abdul R., Bachmann, Julien, Bhattacharyya, Surjendu, Borne, Kurtis, Bosch, Michael, Centurion, Martin, Chen, Keyu, Forbes, Ruaridh J. G., Lam, Huynh V. S., Odate, Asami, Rudenko, Artem, Venkatachalam, Anbu S., Vozzi, Caterina, Wang, Enliang |
| المصدر: |
Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-19, 19p |
| مصطلحات موضوعية: |
EXCITED states, RYDBERG states, FOURIER transform spectrometers, CHEMICAL formulas, OSCILLATOR strengths |
| مستخلص: |
The absolute photoabsorption cross sections of norbornadiene (NBD) and quadricyclane (QC), two isomers with chemical formula C7H8 that are attracting much interest for solar energy storage applications, have been measured from threshold up to 10.8 eV using the Fourier transform spectrometer at the SOLEIL synchrotron radiation facility. The absorption spectrum of NBD exhibits some sharp structure associated with transitions into Rydberg states, superimposed on several broad bands attributable to valence excitations. Sharp structure, although less pronounced, also appears in the absorption spectrum of QC. Assignments have been proposed for some of the absorption bands using calculated vertical transition energies and oscillator strengths for the electronically excited states of NBD and QC. Natural transition orbitals indicate that some of the electronically excited states in NBD have a mixed Rydberg/valence character, whereas the first ten excited singlet states in QC are all predominantly Rydberg in the vertical region. In NBD, a comparison between the vibrational structure observed in the experimental 11B1–11A1 (3sa1 ← 5b1) band and that predicted by Franck–Condon and Herzberg–Teller modeling has necessitated a revision of the band origin and of the vibrational assignments proposed previously. Similar comparisons have encouraged a revision of the adiabatic first ionization energy of NBD. Simulations of the vibrational structure due to excitation from the 5b2 orbital in QC into 3p and 3d Rydberg states have allowed tentative assignments to be proposed for the complex structure observed in the absorption bands between ∼5.4 and 7.0 eV. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
