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Updated: Jul 12, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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在非adiabatic过渡状态理论中的量子和无调效应

Clayton R Mulvihill1, Yuri Georgievskii1, Stephen J Klippenstein1

  • 1Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.

The Journal of chemical physics
|November 2, 2023
PubMed
概括

准确计算非adiabatic过渡速率需要考虑量子效应和非和效应. 这项研究开发了模拟这些效应的新方法,改善了对N2O分离等反应的速率常数预测.

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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