拓扑绝缘体表面态的STM研究

文章主要介绍了利用扫描隧道显微镜对拓扑绝缘体表面态进行的一系列研究工作,包括拓扑绝缘体表面态的电子驻波以及拓扑表面态的朗道量子化现象.这些工作对于拓扑绝缘体基本性质的确立以及深入理解具有十分重要的意义.     

One-dimensional phase transitions in a two-dimensional optical lattice

A phase transition for bosonic atoms in a two-dimensional anisotropic optical lattice is considered. If the tunnelling rates in two directions are different, the system can undergo a transition between a two-dimensional superfluid and a one-dimensional Mott insulating array of strongly coupled tubes. The connection to other lattice models is exploited in order to better understand the phase transition. Critical properties are obtained using quantum Monte Carlo calculations. These critical properties are related to correlation properties of the bosons and a criterion for commensurate filling is established.     

烯烃气相色谱保留指数的QSRR研究

通过对184个烯烃类化合物在不同固定相不同柱温下的617个样本的气相色谱保留指数值(RI)与其部分参数:拓扑指数(mQ)、偶极矩(DPL)、固定液极性值(CP)及柱温(T)建立定量-色谱保留相关(QSRR)模型.分别利用多元线性回归(MLR)、偏最小二乘回归(PLSR)、人工神经网络(ANN)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验,建模计算值、留一法(LOO)交互检验(CV)预测值和外部样本的复相关系数Rcum,QLOO和Rext分别为0.999 2,0.998 4和0.999 2(MLR);0.999 0,0.998 0和0.999 1(PLSR);0.999 4,0.998 7和0.999 2(ANN).结果表明:所建定量结构保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了烯烃类化合物在不同固定相不同柱温上气相色谱保留指数的变化规律.     

Theoretical study of the N—H···O red-shifted andblue-shifted hydrogen bonds

Theoretical calculations are performed to study the nature of the hydrogen bonds in complexes HCHO···HNO, HCOOH···HNO, HCHO···NH3, HCOOH···NH3, HCHO···NH2F and HCOOH···NH2F. The geomet- ric structures and vibrational frequencies of these six complexes at the MP2/6-31 G(d,p), MP2/6-311 G(d,p), B3LYP/6-31 G(d,p) and B3LYP/6-311 G(d,p) levels are calculated by standard and counterpoise-corrected methods, respectively. The results indicate that in complexes HCHO···HNO and HCOOH···HNO the N—H bond is strongly contracted and N—H···O blue-shifted hydrogen bonds are observed. While in complexes HCHO···NH3, HCOOH···NH3, HCHO···NH2F and HCOOH···NH2F, the N—H bond is elongated and N—H···O red-shifted hydrogen bonds are found. From the natural bond orbital analysis it can be seen that the X—H bond length in the X—H···Y hydrogen bond is controlled by a balance of four main factors in the opposite directions: hyperconjugation, electron density redistribu- tion, rehybridization and structural reorganization. Among them hyperconjugation has the effect of elongating the X—H bond, and the other three factors belong to the bond shortening effects. In complexes HCHO···HNO and HCOOH···HNO, the shortening effects dominate which lead to the blue shift of the N—H stretching frequencies. In complexes HCHO···NH3, HCOOH···NH3, HCHO···NH2F and HCOOH···NH2F where elongating effects are dominant, the N—H···O hydrogen bonds are red-shifted.     

CH2ClO与NO反应机理的理论研究

采用B3LYP, MP2方法在6-31＋(d,p)和6-311＋＋G(d,p)水平研究了CH₂ClO自由基与NO反应的微观机理, 找到了三个可能的反应通道. 并得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率. 成功地解释了Wu等的实验结论. 从电子密度拓扑分析的角度, 讨论了化学反应过程中化学键的变化规律, 为实验研究大气化学反应提供理论依据. 找到了该反应的结构过渡态(结构过渡区)和能量过渡态, 发现了反应热与结构过渡区之间的关系.     

有效主量子数拓扑指数与分子总键能和晶格能的关系

作者定义ＡｊＢｋ分子的有效主量子数拓扑指数（Ｐ）为：Ｐ＝∑（ｎＡ·ｎＢ）－０．５。它与化合物的总键能（ΔＥ）、晶格能（Ｕ）呈现高度相关性,其直线回归方程为：ΔＥ＝－２８．４５１８＋１１１７．８９８Ｐ,Ｒ＝０．９３５４Ｕ＝１９６．６７０３＋１６６５．６２６６Ｐ,Ｒ＝０．９８８２用它预测ΔＥ、Ｕ,估算值与实验值基本吻合     

逆极限空间上移位映射的拓扑熵与混沌

研究了紧致度量空间上连续映射ｆ：Ｘ→Ｘ的逆极限空间上移位映射σｆ：ｌｉｍ（Ｘ，ｆ）→ｌｉｍ（Ｘ，ｆ）的拓扑熵与Ｌｉ－Ｙｏｒｋｅ意义下的混沌．证明了１）ｈ（σｆ）＝ｈ（ｆ）；２）ｆ为满射时，σｆ是Ｌｉ－Ｙｏｒｋｅ意义下混沌的当且仅当ｆ是Ｌｉ－Ｙｏｒｋｅ意义下混沌的．