【摘 要】
：
For the calculation of the vibrational turning points,we use the bisection method [1].The bisection method is a root-finding method which repeatedly bisects
【机 构】
：
Institute of Theoretical Chemistry,Jilin University,Changchun 130023
论文部分内容阅读
For the calculation of the vibrational turning points,we use the bisection method [1].The bisection method is a root-finding method which repeatedly bisects an interval and then selects a subinterval in which a root must lie for further processing.The method is applicable when we wish to solve the equation f(x)= 0 for the real variable x.For the function f(x),the bisection method needs two starting values of x,which are named as x1 and x2,and the root xr from the function should satisfy x1 < xr < x2.
其他文献
Noncovalent interactions have attracted widespread interest due to its essential role in crystal engineering,supramolecular synthesis,and structure-based dr
实验研究表明环糊精催化酮的不对称反应可以提高产量和选择性[1]。环糊精包合物在环糊精催化不对称还原过程有重要作用[2]。本文采用半经验PM3 和密度泛函DFT 方法对β-
生物质作为唯一可再生的有机碳资源,具有来源丰富,价格低廉,绿色环保以及可再生等优点,是替代石油生产燃料和化学品的理想选择。其中,糠醛和5-轻甲基糠醛(HMF)是两种重要的生物质基平台分子,可以通过不同的基元反应制备具有高附加值的平台分子下游化学品,例如:糠偶姻、糠偶酰、5,5-二羟甲基糠偶姻(DHMF),5,5-二羟甲基糠偶酰(BHMF)等。但是目前这些转化还存在反应条件苛刻、产物选择性差、催化体
As an earth-abundant and environmentally friendly material,SnSex(x = 1,2)was proved to have potential applications in solar cells,lithium ion batteries,phot
In this study we calculate the charge transport properties in crystalline rubrene under electric field.By taking nuclear tunneling effect into account,charg
Although there have been a large number of experimental and theoretical studies on the M@Au12(M= Mo,W,et.al.)clusters1-6,the geometric and electronic struct
心理学家维果茨基在研究儿童的认知发展过程中发现:儿童的智力水平有一定的阶段性,处于实际发展水平阶段,可以独立解决一定的问题;处于潜在发展水平,需要帮助才能成功解决问
作为无机膜的一种,NaA分子筛膜不仅具有化学稳定性、热稳定性、抗溶胀等性能,同时具有规则的孔道结构和很强的亲水性能,所以在醇和其他有机溶剂脱水方面具有巨大的应用潜力。目前,NaA分子筛膜大多选用晶种法在片状或管状的氧化铝或不锈钢载体上合成。近来,将氧化铝中空纤维作为载体的研究也取得了一定的进展。现已报道的涂晶方法主要有浸涂、擦涂、抽空涂晶等,但是这些方法都很难在载体表面形成一层均匀的晶种层,且步骤
The N-alkylated indanylidene pyrroline Schiff bases(NAIP)have received great interest for their biomimetic photoisomerization analogous to that in the chrom