Gaussian boson sampling of ozone: Vibronic structure of the Wulf band and intersystem crossing rate; Chemical Physics Letters; Vol. 887
| Parent link: | Chemical Physics Letters.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 887.— 2026.— Article number 142658, 5 p. |
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| Další autoři: | , , , , , |
| Shrnutí: | Title screen Gaussian Boson Sampling (GBS) was applied to describe photophysics of ozone. One million Franck–Condon configurations were generated to model the Wulf-band vibronic progression and to compute the intersystem crossing rate constant. The calculated value of ranges from 109 to 1010 s−1 depending on the approach used. Although ozone has an unusually large vibrational frequency ratio between the initial and final electronic states and non-negligible Duschinsky rotation, neglecting both effects in the linear-coupled approximation yields nearly identical results. The study demonstrates that GBS can yield accurate vibronic spectra and ISC rate constants at a computational cost inaccessible to classical summations Текстовый файл AM_Agreement |
| Jazyk: | angličtina |
| Vydáno: |
2026
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| Témata: | |
| On-line přístup: | https://doi.org/10.1016/j.cplett.2026.142658 |
| Médium: | Elektronický zdroj Kapitola |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=686429 |