1 Introduction In the present paper,MgCl2·6H2O,FeCl3·6H2O,and CeCl3·6H2O were used as raw materials in the precipitationhydrothermal method to synthesize MgF eC e hydrotalcite.The effects of the Fe:Ce m...1 Introduction In the present paper,MgCl2·6H2O,FeCl3·6H2O,and CeCl3·6H2O were used as raw materials in the precipitationhydrothermal method to synthesize MgF eC e hydrotalcite.The effects of the Fe:Ce molar ratio on the composition,crystal structure,and thermal stability of hydrotalcite are examined.Energy-dispersive X-ray spectroscopy(EDS),X-展开更多
In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CC...In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CCSDT(SDT=single,double,triple excitations)results.The focus of this work is on singly-excited states with percentages of the single excitation part(R_(1),%)from CC3 between 50%and 80%,i.e.,excited states with a pronounced double excitation character.CC3 is shown to provide EEs that agree well with EOM-CCSDT results for such excited states.Moreover,reliable EEs can be obtained with EOM-CCSD(T)(a)^(*) and CCSDR(3)for excited states with R1 from CC3 larger than 80%.As for singly-excited states with R1 from CC3 between 80%and 50%,EEs with EOM-CCSD^(*),CCSDR(T)andδ-CR-EOM-CC(2,3)-D agree reasonably well with those of EOM-CCSDT.However,it is too costly to choose a proper method for singly-excited states based on R_(1) of CC3 since CC3 is a rather expensive method.On the other hand,our results show that difference between EEs with EOM-CCSD and EOM-CCSD(T)(a)*[ΔE_((T)(a)*)]correlates well with R1 from CC3 andΔE_((T)(a)*)is about 0.25 eV when R_(1)(CC3)is 80%.Appropriate methods to obtain reasonable EEs for singly-excited state can be chosen based on whetherΔE_((T)(a)*)is larger than 0.25 eV.展开更多
Four Cu2＋ complexes of salicylidene-amino acid Schiff base with 1,10-phenanthroline （Phen） or 2,2＇- bipyridine （Bipy） were successfully intercalated in interlayer galleries of Mg/AI-NO3-1ayered double hydroxide ...Four Cu2＋ complexes of salicylidene-amino acid Schiff base with 1,10-phenanthroline （Phen） or 2,2＇- bipyridine （Bipy） were successfully intercalated in interlayer galleries of Mg/AI-NO3-1ayered double hydroxide （LDH） by the swelling-restored method. The hybrids were characterized by elemental analysis, X-ray diffraction, FT-IR spectra, UV-vis DRS, TG-DTA and SEM observation. Good protection of the complexes by LDH in neutral and weak acidic solutions was revealed by UV spectra, cyclic voltammograms and luminescence spectra.展开更多
基金supported by China Postdoctoral Science Foundation(No.118918)West Light Foundation of the Chinese Academy of Science
文摘1 Introduction In the present paper,MgCl2·6H2O,FeCl3·6H2O,and CeCl3·6H2O were used as raw materials in the precipitationhydrothermal method to synthesize MgF eC e hydrotalcite.The effects of the Fe:Ce molar ratio on the composition,crystal structure,and thermal stability of hydrotalcite are examined.Energy-dispersive X-ray spectroscopy(EDS),X-
基金supported by the National Natural Science Foundation of China(Nos.21973063,21773160)。
文摘In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CCSDT(SDT=single,double,triple excitations)results.The focus of this work is on singly-excited states with percentages of the single excitation part(R_(1),%)from CC3 between 50%and 80%,i.e.,excited states with a pronounced double excitation character.CC3 is shown to provide EEs that agree well with EOM-CCSDT results for such excited states.Moreover,reliable EEs can be obtained with EOM-CCSD(T)(a)^(*) and CCSDR(3)for excited states with R1 from CC3 larger than 80%.As for singly-excited states with R1 from CC3 between 80%and 50%,EEs with EOM-CCSD^(*),CCSDR(T)andδ-CR-EOM-CC(2,3)-D agree reasonably well with those of EOM-CCSDT.However,it is too costly to choose a proper method for singly-excited states based on R_(1) of CC3 since CC3 is a rather expensive method.On the other hand,our results show that difference between EEs with EOM-CCSD and EOM-CCSD(T)(a)*[ΔE_((T)(a)*)]correlates well with R1 from CC3 andΔE_((T)(a)*)is about 0.25 eV when R_(1)(CC3)is 80%.Appropriate methods to obtain reasonable EEs for singly-excited state can be chosen based on whetherΔE_((T)(a)*)is larger than 0.25 eV.
基金supported by Beijing Municipal Natural Science Foundation(No.2112022)Key Laboratory of Radiopharmaceuticals of Ministry of Education(College of Chemistry, Beijing Normal University) and Analytical and Testing Center of Beijing Normal University
文摘Four Cu2＋ complexes of salicylidene-amino acid Schiff base with 1,10-phenanthroline （Phen） or 2,2＇- bipyridine （Bipy） were successfully intercalated in interlayer galleries of Mg/AI-NO3-1ayered double hydroxide （LDH） by the swelling-restored method. The hybrids were characterized by elemental analysis, X-ray diffraction, FT-IR spectra, UV-vis DRS, TG-DTA and SEM observation. Good protection of the complexes by LDH in neutral and weak acidic solutions was revealed by UV spectra, cyclic voltammograms and luminescence spectra.
