Lian Yi, Shan Shimin, Liu Yong, Liu Yadong, Xiao Lidan, Xu Haifeng, Yan Bing
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
School of Science, North University of China, Taiyuan 030051, China.
J Phys Chem A. 2022 May 19;126(19):2936-2941. doi: 10.1021/acs.jpca.2c01354. Epub 2022 May 6.
High-level ab initio calculations have been presented on nitrosyl bromide, BrNO, which are performed by the internally contracted explicitly correlated multireference configuration interaction (icMRCI-F12) method with Davidson correction. A total of 17 electronic states of BrNO from the ground state to the excited states at energy below 7 eV have been investigated. The energies and transitions of the states have been obtained, along with potential energy curves along the Br-N-O angle and the N-Br and N-O bond lengths. The photodissociation mechanism of the excited state involved in the UV-vis energy region has been discussed based on our calculation results. Our study would be of value to understand the interaction and dynamics of the electronic excited states and thus the photochemical processes of the BrNO molecules.
已经对溴化亚硝酰（BrNO）进行了高水平的从头计算，这些计算是通过具有戴维森校正的内收缩显式相关多参考组态相互作用（icMRCI-F12）方法进行的。研究了BrNO从基态到能量低于7 eV的激发态的总共17个电子态。获得了这些态的能量和跃迁，以及沿Br-N-O角以及N-Br和N-O键长的势能曲线。基于我们的计算结果，讨论了紫外-可见能量区域中涉及的激发态的光解离机理。我们的研究对于理解电子激发态的相互作用和动力学以及BrNO分子的光化学过程具有重要价值。
