The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential fu...The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.展开更多
Due to the unclear distribution characteristics and causes of fluoride in groundwater of Mihe-Weihe River Basin(China),there is a higher risk for the future development and utilization of groundwater.Therefore,based o...Due to the unclear distribution characteristics and causes of fluoride in groundwater of Mihe-Weihe River Basin(China),there is a higher risk for the future development and utilization of groundwater.Therefore,based on the systematic sampling and analysis,the distribution features and enrichment mechanism for fluoride in groundwater were studied by the graphic method,hydrogeochemical modeling,the proportionality factor between conventional ions and factor analysis.The results show that the fluorine content in groundwater is generally on the high side,with a large area of medium-fluorine water(0.5–1.0 mg/L),and high-fluorine water is chiefly in the interfluvial lowlands and alluvial-marine plain,which mainly contains HCO_(3)·Cl-Na-and HCO_(3)^(-)Na-type water.The vertical zonation characteristics of the fluorine content decrease with increasing depth to the water table.The high flouride groundwater during the wet season is chiefly controlled by the weathering and dissolution of fluorine-containing minerals,as well as the influence of rock weathering,evaporation and concentration.The weak alkaline environment that is rich in sodium and poor in calcium during the dry season is the main reason for the enrichment of fluorine.Finally,an integrated assessment model is established using rough set theory and an improved matter element extension model,and the level of groundwater pollution caused by fluoride in the Mihe-Weihe River Basin during the wet and dry seasons in the Shandong Peninsula is defined to show the necessity for local management measures to reduce the potential risks caused by groundwater quality.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20273066）.
文摘The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.
基金This work was supported by the Natural Science Foundation of Shandong Province(China)(Nos.ZR2020KE023 and ZR2021MD057)and the National Natural Science Foundation of China(No.42002282).
文摘Due to the unclear distribution characteristics and causes of fluoride in groundwater of Mihe-Weihe River Basin(China),there is a higher risk for the future development and utilization of groundwater.Therefore,based on the systematic sampling and analysis,the distribution features and enrichment mechanism for fluoride in groundwater were studied by the graphic method,hydrogeochemical modeling,the proportionality factor between conventional ions and factor analysis.The results show that the fluorine content in groundwater is generally on the high side,with a large area of medium-fluorine water(0.5–1.0 mg/L),and high-fluorine water is chiefly in the interfluvial lowlands and alluvial-marine plain,which mainly contains HCO_(3)·Cl-Na-and HCO_(3)^(-)Na-type water.The vertical zonation characteristics of the fluorine content decrease with increasing depth to the water table.The high flouride groundwater during the wet season is chiefly controlled by the weathering and dissolution of fluorine-containing minerals,as well as the influence of rock weathering,evaporation and concentration.The weak alkaline environment that is rich in sodium and poor in calcium during the dry season is the main reason for the enrichment of fluorine.Finally,an integrated assessment model is established using rough set theory and an improved matter element extension model,and the level of groundwater pollution caused by fluoride in the Mihe-Weihe River Basin during the wet and dry seasons in the Shandong Peninsula is defined to show the necessity for local management measures to reduce the potential risks caused by groundwater quality.
