The branching corrected surface hopping(BCSH)has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping(FSSH)for nonadiabatic dynamics simulations of stand...The branching corrected surface hopping(BCSH)has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping(FSSH)for nonadiabatic dynamics simulations of standard scattering problems[J.Chem.Phys.150,164101(2019)].Here,we study how reliable populations of both adiabatic and diabatic states can be interpreted from BCSH trajectories.Using exact quantum solutions and FSSH results as references,we investigate a series of one-dimensional two-level scattering models and illustrate that excellent timedependent populations can be obtained by BCSH.Especially,we show that different trajectory analysis strategies produce noticeable differences in different representations.Namely,the method based on active states performs better to get populations of adiabatic states,while the method based on wavefunctions produces more reliable results for populations of diabatic states.展开更多
Levels of seven metals （Mn, Cu, Zn, Pb, Cr, Cd, and Se） in the scalp hair of Daicun and Xiangtian inhabitants were determined by ICP-MS/AFS. Daicun, as an experimental site, is near Dexing Copper Mine, Jiangxi Provi...Levels of seven metals （Mn, Cu, Zn, Pb, Cr, Cd, and Se） in the scalp hair of Daicun and Xiangtian inhabitants were determined by ICP-MS/AFS. Daicun, as an experimental site, is near Dexing Copper Mine, Jiangxi Province, China, and exposed to mining pollution; Xiangtian, as a control site, is free from any mining and other industrial pollution. The heavy metal distribution in the scalp hair of the two diverse population segments exposed to different environments was discussed against the background of the heavy metal content of local plants, waters, and soils. The results show： 1） Levels ofCu, Zn, Pb, Cr, and Cd in the scalp hair of Daicun inhabitants were higher compared with Xiangtian counterparts which showed higher comparative levels of Se and Mn. But there were no significant differences of the levels of Cu and Zn in the hair samples between the two villages. In the hair of the inhabitants in the two villages, the levels for Se, Zn, and Cu were lower, while the level for Mn was higher, than the corresponding levels from other regions of the world. Compared with the standard issued by the Trace Element Research Council of China for Chinese inhabitants there were serious Se, Zn, Cu and Cr-deficiency phenomena in the hair samples from Daicun and Xiangtian. 2） Against the geological background of high levels ofZn, Cu, Se and Cr, there were deficiencies of Zn, Cu, Se and Cr in the hair samples of the Daictm population. This may have been caused by the distribution forms of the heavy metals in the soils, and antagonism among the elements. 3） Principal Component Analysis （PCA） and Cluster Analysis （CA） indicated that the origins of the heavy metals in the hair samples from the two villages had some differences as well as some similarities, this should be contributed mainly to the influence of the mining activities.展开更多
基金supported by the National Natural Science Foundation of China(No.21922305 and No.21873080)。
文摘The branching corrected surface hopping(BCSH)has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping(FSSH)for nonadiabatic dynamics simulations of standard scattering problems[J.Chem.Phys.150,164101(2019)].Here,we study how reliable populations of both adiabatic and diabatic states can be interpreted from BCSH trajectories.Using exact quantum solutions and FSSH results as references,we investigate a series of one-dimensional two-level scattering models and illustrate that excellent timedependent populations can be obtained by BCSH.Especially,we show that different trajectory analysis strategies produce noticeable differences in different representations.Namely,the method based on active states performs better to get populations of adiabatic states,while the method based on wavefunctions produces more reliable results for populations of diabatic states.
基金supported by Management of Central Public-interest Scientific Institution Basal Research Fund (Grant Nos. K0905, K1020)National Key Technologies R & D Program (Grant Nos. 2006BAB01A07, 2006BAB01B05)
文摘Levels of seven metals （Mn, Cu, Zn, Pb, Cr, Cd, and Se） in the scalp hair of Daicun and Xiangtian inhabitants were determined by ICP-MS/AFS. Daicun, as an experimental site, is near Dexing Copper Mine, Jiangxi Province, China, and exposed to mining pollution; Xiangtian, as a control site, is free from any mining and other industrial pollution. The heavy metal distribution in the scalp hair of the two diverse population segments exposed to different environments was discussed against the background of the heavy metal content of local plants, waters, and soils. The results show： 1） Levels ofCu, Zn, Pb, Cr, and Cd in the scalp hair of Daicun inhabitants were higher compared with Xiangtian counterparts which showed higher comparative levels of Se and Mn. But there were no significant differences of the levels of Cu and Zn in the hair samples between the two villages. In the hair of the inhabitants in the two villages, the levels for Se, Zn, and Cu were lower, while the level for Mn was higher, than the corresponding levels from other regions of the world. Compared with the standard issued by the Trace Element Research Council of China for Chinese inhabitants there were serious Se, Zn, Cu and Cr-deficiency phenomena in the hair samples from Daicun and Xiangtian. 2） Against the geological background of high levels ofZn, Cu, Se and Cr, there were deficiencies of Zn, Cu, Se and Cr in the hair samples of the Daictm population. This may have been caused by the distribution forms of the heavy metals in the soils, and antagonism among the elements. 3） Principal Component Analysis （PCA） and Cluster Analysis （CA） indicated that the origins of the heavy metals in the hair samples from the two villages had some differences as well as some similarities, this should be contributed mainly to the influence of the mining activities.
