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Special Issue:
SPECIAL TOPIC — States and new effects in nonequilibrium
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| SPECIAL TOPIC—States and new effects in nonequilibrium |
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Core-level spectroscopy of the photodissociation process of BrCN molecule |
| Kun Zhou(周坤)1,2 and Han Wang(王涵)1,2,† |
1 School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China;
2 Center for Transformative Science, ShanghaiTech University, Shanghai 201210, China |
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Abstract Fewest-switches surfacing hopping (FSSH) simulations have been performed with the high-level multi-reference electronic structure method to explore the coupled electronic and nuclear dynamics upon photoexcitation of cyanogen bromide (BrCN). The potential energy surfaces (PES) of BrCN are charted as functions of the Jacobi coordinates (R, θ). An in-depth examination of the FSSH trajectories reveals the temporal dynamics of the molecule and the population changes of the lowest twelve states during BrCN's photodissociation process, which presents a rich tapestry of dynamical information. Furthermore, the carbon K-edge x-ray absorption spectroscopy (XAS) is calculated with multi-reference inner-shell spectral simulations. The rotation of the CN fragment and the elongation of the C—Br bond are found to be the reason for the peak shifting in the XAS. Our findings offer a nuanced interpretation for inner-shell probe investigations of BrCN, setting the stage for a deeper understanding of the photodissociation process of cyanogen halides molecules.
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Received: 23 August 2023
Revised: 09 November 2023
Accepted manuscript online: 16 November 2023
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PACS:
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87.15.ht
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(Ultrafast dynamics; charge transfer)
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78.70.Dm
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(X-ray absorption spectra)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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33.20.-t
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(Molecular spectra)
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| Fund: g H. W. and K. Z. were supported by the start-up funding of ShanghaiTech University in China. This work was also supported by a user project at the Molecular Foundry (LBNL) and its computing resources administered by the HighPerformance Computing Services Group at LBNL. Work at the Molecular Foundry was supported by the Office of Science and Office of Basic Energy Sciences of the U.S. Department of Energy (Grant No. DE-AC02-05CH11231). This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U. S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory (Grant No. DE-AC02-05CH11231). This work was also supported by the High-Performance Computing (HPC) Platform of ShanghaiTech University. We would like to thank Jingxiang Zou for the discussion of NTO analysis. |
Corresponding Authors:
Han Wang
E-mail: wanghan3@shanghaitech.edu.cn
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Cite this article:
Kun Zhou(周坤) and Han Wang(王涵) Core-level spectroscopy of the photodissociation process of BrCN molecule 2024 Chin. Phys. B 33 018702
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