用B样条函数计算氢分子离子的能级和波函数

采用B样条函数展开方法数值求解了氢分子离子的定态薛定谔方程,计算了不同核间距时氢分子离子的基态和第一激发态的能级,结果表明,将氢分子离子的核位置作为B样条函数的节点,即使对较大的核间距,基态和第一激发态的能级值仍可达到很高的精度,所得基态径向波函数与用GAUSSIAN化学软件计算的结果符合得很好.     

Investigation of Angular Dependence of Strong-Field Tunneling Ionization for Asymmetric Diatomic Molecule HeH~(2+)

We determine the structure parameters for the asymmetric heteronuclear diatomic molecule HeH 2+ at several internuclear distances with the molecular wavefunctions obtained by solving the time-independent Schr¨odinger equation with B-spline basis.Then the angular dependence of strong-field ionization rates of HeH 2+ are investigated with the molecular tunneling ionization theory.We show that the shape of several lowly excited states(i.e.2pσ,2pπ,3dδ) for HeH 2+ are reflected in the orientation dependent ionization rates very well,however,the angle-dependent ionization rate fails to follow the angular distribution of the asymptotic electron density for the ground state 1sσ.We also show that the internuclear distance dependent ionization probabilities are in a good agreement with the more accurate result obtained from the numerical solution of the time-dependent Schro¨dinger equation.     

精氨酸月桂基酯表面活性剂的合成与应用

氨基酸基表面活性剂具有无毒、绿色、可降解的特点,在表面活性剂工业中发挥着重要的作用。以L-精氨酸与月桂醇为原料,一步法合成了精氨酸月桂基酯阳离子表面活性剂(ALE),利用正交实验考察了反应条件对产物收率的影响,在最优工艺反应温度110℃,精氨酸与盐酸的摩尔比为1∶1.2,精氨酸与月桂醇的摩尔比为1∶6,反应时间6小时,产物收率为89.7%,并对其结构进行了表征。性能方面主要对其相关的表面化学性能、应用性能(泡沫、乳化、润湿、抑菌及缓蚀性)进行了测试,相对于十二烷基三甲基氯化铵(DTAC),ALE具有较好的表面活性、泡沫性能和抑菌活性,较差的乳化和润湿性,同时ALE对碳钢具有较强的缓蚀性能,当ALE浓度达到80 mg·L^-1时,缓蚀效率为97.4%。