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Understanding Photolysis of CH_(3)ONO_(2) with on-the-fly Nonadiabatic Dynamics Simulation at the ADC(2) Level

在ADC(2)水平上通过从头算非绝热动力学方法模拟硝酸甲酯的光解
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摘要 The nonadiabatic dynamics of methyl nitrate(CH_(3)ONO_(2))is studied with the on-the-fy trajectory surface hopping dynamics at the ADC(2)level.The results confirmed the existence of the ultrafast nonadiabatic decay to the electronic ground state.When the dynamics starts from S_(1) and S_(2),the photoproducts are CH_(3)O+NO_(2),consistent with previous results obtained from the experimental studies and theoretical dynamics simulations at more accurate XMS-CASPT2 level.The photolysis products are CH_(3)O+NO_(2) at the ADC(2)level when the dynamics starts from S3,while different photolysis products were obtained in previous experimental and theoretical works.These results demonstrate that the ADC(2)method may still be useful for treating the photolysis mechanism of CH_(3)ONO_(2) at the long-wavelength UV excitation,while great caution should be paid due to its inaccurate performance in the description of the photolysis dynamics at the short-wavelength UV excitation.This gives valuable information to access the accuracy when other alkyl nitrates are treated at the ADC(2)level.
作者 Juanjuan Zhang Jiawei Peng Deping Hu Chao Xu Zhenggang Lan 张娟娟;彭佳伟;胡德平;徐超;兰峥岗(华南师范大学环境研究院,广东省化学污染与环境安全重点实验室,环境理论化学教育部重点实验室,广州510006;华南师范大学环境学院,广州510006;英国罗彻斯特大学化学系,罗彻斯特14627;华南师范大学化学学院,广州510006)
出处 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第3期451-460,I0002,共11页 化学物理学报(英文)
基金 supported by the National Natural Science Foundation of China(No.21933011,No.21873112)。
关键词 Alkyl nitrate Nonadiabatic dynamics PHOTOLYSIS Conical intersection Volatile organic compound 烷基硝酸酯 非绝热动力学 光解 锥形交叉 挥发性有机化合物
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