Core-level spectroscopy of the photodissociation process of BrCN molecule  

作　　者：周坤 王涵 Kun Zhou;Han Wang(School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China;Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China)

机构地区：[1]School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China [2]Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China

出　　处：《Chinese Physics B》2024年第1期176-182,共7页中国物理B（英文版）

基　　金：supported by the start-up funding of ShanghaiTech University in China;supported by a user project at the Molecular Foundry (LBNL) and its computing resources administered by the High-Performance Computing Services Group at LBNL;supported by the Office of Science and Office of Basic Energy Sciences of the U.S.Department of Energy (Grant No.DE-AC02-05CH11231);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);supported by the High-Performance Computing (HPC) Platform of ShanghaiTech University。

摘　　要：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 indepth 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.

关 键 词：x-ray absorption spectroscopy PHOTODISSOCIATION fewest-switches surface hopping 

分 类 号：O43[机械工程—光学工程]