By means of an improved ligand-field theory, the ＂pure electronic＂ PS and the PS due to EPI of R line of MgO： V^2＋ have been calculated, respectively. The calculated results are in very good agreement with the exp...By means of an improved ligand-field theory, the ＂pure electronic＂ PS and the PS due to EPI of R line of MgO： V^2＋ have been calculated, respectively. The calculated results are in very good agreement with the experimental data. The behaviors of the pure electronic PS of R line of MgO：V^2＋ and the PS of its R line due to EPI are different. It is the combined effect of them that gives rise to the total PS of R line, which has satisfactorily explained the experimental results. The mixing-degree of ｜t2^2（^3T1）e^4T2〉 and ｜t2^3 ^2E〉 in the wavefunetion of R level and its variation with pressure have been calculated and analyzed. The comparison between the feature of R-line PS of MgO：V^2＋ and that of MgO：Cr^3＋ has been made.展开更多
Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving fac...Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving factor analysis)combined with PCA(principal component analysis),SIMPLISMA (simple-to-use interactive self-modeling mixture analysis),and ITTFA(iterative target transformation factor analysis)are adopted to resolve infrared spectra of(R)-1,3-butanediol solution.Association number and equilibrium constant are computed.(R)-1,3-butanediol in dilute inert solution is determined as a monomer-trimer equilibrium system.Theoretical investigation of trimer structures is carried out with DFT(density functional theory),and structural factors are analyzed.展开更多
文摘By means of an improved ligand-field theory, the ＂pure electronic＂ PS and the PS due to EPI of R line of MgO： V^2＋ have been calculated, respectively. The calculated results are in very good agreement with the experimental data. The behaviors of the pure electronic PS of R line of MgO：V^2＋ and the PS of its R line due to EPI are different. It is the combined effect of them that gives rise to the total PS of R line, which has satisfactorily explained the experimental results. The mixing-degree of ｜t2^2（^3T1）e^4T2〉 and ｜t2^3 ^2E〉 in the wavefunetion of R level and its variation with pressure have been calculated and analyzed. The comparison between the feature of R-line PS of MgO：V^2＋ and that of MgO：Cr^3＋ has been made.
基金the National Natural Science Foundation of Chinathe YellowRiver Water Conservancy Commission(Grant Nos.50239080 and 40271019)
文摘Self-association system of(R)-1,3-butanediol in dilute carbon tetrachloride(CCl4)solution is studied as a model of molecular association mixture.Analysis methods including FSMWEFA(fixed-size moving window evolving factor analysis)combined with PCA(principal component analysis),SIMPLISMA (simple-to-use interactive self-modeling mixture analysis),and ITTFA(iterative target transformation factor analysis)are adopted to resolve infrared spectra of(R)-1,3-butanediol solution.Association number and equilibrium constant are computed.(R)-1,3-butanediol in dilute inert solution is determined as a monomer-trimer equilibrium system.Theoretical investigation of trimer structures is carried out with DFT(density functional theory),and structural factors are analyzed.
