排序方式: 共有56条查询结果,搜索用时 125 毫秒
31.
32.
稀有气体化合物HRgX(Rg=He、Ne、Ar、Kr,X=Cl、Br)结构的理论研究 总被引:1,自引:0,他引:1
利用密度泛函方法,在不同基组水平上,对HRgX(Rg=He、Ne、Ar、Kr,X=Cl、Br)8种化合物分子的几何结构进行了优化计算.得到的最稳定结构均为直线型结构.采用自然键轨道方法和AIM方法做了电荷计算和Laplaclan电子密度分析,结果表明.符合分子内部电荷转移的性质特征.并确定了价键的性质.同时还优化计算了HArF分子的几何结构,并将各种方法水平上计算所得HArF分子的参数值与实验值进行了比较,发现采用B3PW91/cc—PVTZ方法的HRgCl和HRgBr的8种化合物分子的参数值来讨论、比较两类化合物的结构参数、偶极矩、振动频率等性质更为适宜. 相似文献
33.
Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl. 相似文献
34.
采用密度泛函理论B3LYP/6—311G^*方法,以Si5原子簇的最稳定构型为基本,分别用1~4个B,C,N,P原子来取代Si5原子簇中的Si原子,对原子簇Si(5-m)X(m=1~4,X=B、C、N、P)的几何构型进行优化及振动频率计算,并集中对每种含杂原子簇的能量以及键长等变化规律,进行了系统的讨论. 相似文献
35.
1 INTRODUCTION Semiconductor silicon materials are vital for mi- croelectronic and information industry. Silicon has many advantages, for example, rich resource, out- standing quality and sophisticated processing tech- nology. So it has been widely used in semiconduc- tor industry. One of the key techniques of mo- dern microelectronic industry is epitaxial growth of single crystal thin film on single crystal silicon and its ba- cking materials. In the chemical vapour deposition of Si, g… 相似文献
36.
应用HMO理论,在确定一组基函数后,Hamilton算子表示为一个矩阵。它所对应行列式数值有无具体的物理意义是值得讨论的。本文采用HMO方法,对Halllilton算子的矩阵元做了近似表示。通过初步探讨指出,对于H+H_2交换反应,其直线性进攻路线(经由过渡态)恰好对应Hamilton矩阵行列式的极值线。所得结果有待进一步研究。 相似文献
37.
The reaction mechanism of PCl3/H2 on silicon substrate surface (simulated by Si4 cluster) was investigated with Density Functional Theory (DFT) at the B3LYP/6-311G^** level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given. 相似文献
38.
使用相对论赝势从头计算方法和成键能判据研究了模型化合物MCO和MCONa+(M=Ru,Pd)的电子结构,讨论了其中的化学键及Na+的助催化作用.得出在单独Ru、Pd情况下CO不被活化,其原因在于金属与CO的主要作用是CO的弱反键占据轨道5σ电子到金属空d轨道的配位,CO的弱反键轨道上减少电子的占据不仅不能使CO的键削弱反而有少许增强;当有Na+参与时增强了金属d电子到CO反键轨道2π的反馈能力,从而使CO键被削弱而得到活化.计算还表明Na+的作用相当于空间电荷 相似文献
39.
40.