Low-lying electronic states of the lutetium dimer (Lu2) were studied based on density functional theory (DFT) using ten different density functionals together with three different relativistic effective core pseud...Low-lying electronic states of the lutetium dimer (Lu2) were studied based on density functional theory (DFT) using ten different density functionals together with three different relativistic effective core pseudopotentials (RECPs). Relative state energies, equilibrium bond lengths, vibrational frequencies, and ground-state dissociation energies were evaluated. It was found that the ground state is a triplet state irrespective of the type of functional and RECP used. This result is in contrast with a previous DFT calculation which gave a singlet ground state for Lu2. By comparing with the high-level ab initio and available experimental results, it is evident that the hybrid-GGA functionals combined with the Stuttgart smallcore RECP yield the best overall agreement for the properties under study. The effects of Hartree-Fock exchange in B3LYP functional on the calculated bond length and dissociation energy of the ground state were examined, and rationalized in terms of 5d participation in Lu-Lu covalent bonding.展开更多
Four testing methods using canon exchange membrane (CEM), ammonium acetate, ASI (0.25 mol L-1 NaHCO3+0.01 mol L-1 EDTA +0.01 mol L-1 NH4P) and 1.0 mol L-1 boiling nitric acid, respectively, were used to evaluate soil ...Four testing methods using canon exchange membrane (CEM), ammonium acetate, ASI (0.25 mol L-1 NaHCO3+0.01 mol L-1 EDTA +0.01 mol L-1 NH4P) and 1.0 mol L-1 boiling nitric acid, respectively, were used to evaluate soil available K. The soil K tested by CEM was significantly correlated with that by the other (conventional) methods (r2=0.43**~0.95***). The soil K tested by CEM saturated with NH4HCO3 (15 min extraction) was most closely correlated with that by the other methods (2 =0. 60***~0.95***). Potassium availability, as predicted by soil test, was comparable to actual K uptake by canola and wheat grown on the soils in growth chamber. Regression analyses showed that plant K uptake was more closely correlated with K extracted by CEM (r2=0.56***~0.81***) than that by the conventional methods (r2=0.46***~;0.81***), most closely correlsted with that by NH4HCO3-saturated CEM for 15 min (r2=0.81***), and worst correlated with that by HNO3 (r2=0.45**~0.72***).展开更多
Value is the internal driving force for any corporate to obtain profits. The key issue of making profit lies on whether the corporate can truly appreciate the needs and combination of stakeholders' value, and establi...Value is the internal driving force for any corporate to obtain profits. The key issue of making profit lies on whether the corporate can truly appreciate the needs and combination of stakeholders' value, and establish a successful management of value exchange system. This paper starts with the theories of the employee and customer value measurement and management, followed by the value exchange system of employee-customer-organization. Therefore, it explains the status and role of employee-customer-organization in terms of value exchange. This work concludes that customers' satisfaction is determined by employees' satisfaction, and on that basis, customers would provide the promoted value to the organization.展开更多
在一些磁性材料内,磁性离子间交换作用和磁性离子的自旋涨落对材料磁性有影响.本文根据磁比热实验值确定了晶场参数后,利用包含自旋涨落的交换作用有效场Hm=n0(1+γT+βeωT)M,计算了Pr Ni2晶体晶场能级的Zeeman劈裂.在温度为3.8 K T 3...在一些磁性材料内,磁性离子间交换作用和磁性离子的自旋涨落对材料磁性有影响.本文根据磁比热实验值确定了晶场参数后,利用包含自旋涨落的交换作用有效场Hm=n0(1+γT+βeωT)M,计算了Pr Ni2晶体晶场能级的Zeeman劈裂.在温度为3.8 K T 30 K范围内,计算了该晶体多晶磁矩随外磁场的变化,以及外磁场H=5000 Oe时磁化率倒数随温度的变化,计算结果和实验值符合较好.当外磁场在0—50000 Oe时,计算的该晶体的磁熵变与已有文献的理论结果相似.计算结果说明,提出的包含自旋涨落的交换作用有效场不仅适合亚铁磁性晶体,而且也适合顺磁性晶体.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.10804001, No.10674002, and No.20773024), the National High Technology Research and Development Program of China (863 Program) (No.2006AA09Z243-3), and the Program for Innovative Research Team in Anhui Normal University of China.
文摘Low-lying electronic states of the lutetium dimer (Lu2) were studied based on density functional theory (DFT) using ten different density functionals together with three different relativistic effective core pseudopotentials (RECPs). Relative state energies, equilibrium bond lengths, vibrational frequencies, and ground-state dissociation energies were evaluated. It was found that the ground state is a triplet state irrespective of the type of functional and RECP used. This result is in contrast with a previous DFT calculation which gave a singlet ground state for Lu2. By comparing with the high-level ab initio and available experimental results, it is evident that the hybrid-GGA functionals combined with the Stuttgart smallcore RECP yield the best overall agreement for the properties under study. The effects of Hartree-Fock exchange in B3LYP functional on the calculated bond length and dissociation energy of the ground state were examined, and rationalized in terms of 5d participation in Lu-Lu covalent bonding.
文摘Four testing methods using canon exchange membrane (CEM), ammonium acetate, ASI (0.25 mol L-1 NaHCO3+0.01 mol L-1 EDTA +0.01 mol L-1 NH4P) and 1.0 mol L-1 boiling nitric acid, respectively, were used to evaluate soil available K. The soil K tested by CEM was significantly correlated with that by the other (conventional) methods (r2=0.43**~0.95***). The soil K tested by CEM saturated with NH4HCO3 (15 min extraction) was most closely correlated with that by the other methods (2 =0. 60***~0.95***). Potassium availability, as predicted by soil test, was comparable to actual K uptake by canola and wheat grown on the soils in growth chamber. Regression analyses showed that plant K uptake was more closely correlated with K extracted by CEM (r2=0.56***~0.81***) than that by the conventional methods (r2=0.46***~;0.81***), most closely correlsted with that by NH4HCO3-saturated CEM for 15 min (r2=0.81***), and worst correlated with that by HNO3 (r2=0.45**~0.72***).
文摘Value is the internal driving force for any corporate to obtain profits. The key issue of making profit lies on whether the corporate can truly appreciate the needs and combination of stakeholders' value, and establish a successful management of value exchange system. This paper starts with the theories of the employee and customer value measurement and management, followed by the value exchange system of employee-customer-organization. Therefore, it explains the status and role of employee-customer-organization in terms of value exchange. This work concludes that customers' satisfaction is determined by employees' satisfaction, and on that basis, customers would provide the promoted value to the organization.
文摘在一些磁性材料内,磁性离子间交换作用和磁性离子的自旋涨落对材料磁性有影响.本文根据磁比热实验值确定了晶场参数后,利用包含自旋涨落的交换作用有效场Hm=n0(1+γT+βeωT)M,计算了Pr Ni2晶体晶场能级的Zeeman劈裂.在温度为3.8 K T 30 K范围内,计算了该晶体多晶磁矩随外磁场的变化,以及外磁场H=5000 Oe时磁化率倒数随温度的变化,计算结果和实验值符合较好.当外磁场在0—50000 Oe时,计算的该晶体的磁熵变与已有文献的理论结果相似.计算结果说明,提出的包含自旋涨落的交换作用有效场不仅适合亚铁磁性晶体,而且也适合顺磁性晶体.