首页|Core-level spectroscopy of the photodissociation process of BrCN molecule

Core-level spectroscopy of the photodissociation process of BrCN molecule

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Fewest-switches surfacing hopping(FSSH)simulations have been performed with the high-level multi-reference elec-tronic 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 spec-tral 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.

x-ray absorption spectroscopyphotodissociationfewest-switches surface hopping

周坤、王涵

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School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China

Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China

startup funding of ShanghaiTech University in ChinaMolecular Foundry(LBNL)High-Performance Computing Services Group at LBNLMolecular Foundry was supported by the Office of Science and Office of Basic Energy Sciences of the U.S.Department of EnergyNational Energy Research Scientific Computing Center(NERSC)High-Performance Computing(HPC)Platform of ShanghaiTech University

DE-AC02-05CH11231

2024

10.1088/1674-1056/ad0cc9

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(1)
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