The geometries and wave-function of the frontier orbitals for a series of finite zigzag carbon ano- tubes (n, 0) (n=6～11) were studied at B3LYP/6-31G//PM3 level.
结果表明,最高占据轨道(HOMO)与最低空轨道(LUMO)间的能隙(Eg)随着管径的增大出现随奇偶n值的振荡变化,随着管长的增加呈单调减小的趋势;前线轨道波函数的成键结构随管径的变化而变化,但并不随管长的变化而改变,HOMO的成键性质与几何结构之间存在对应关系。
LCAO (Linear Combination of Atomic Orbitals)
原子轨道函数线性组合
expansion path of Cobb-Douglas production function
柯布－道格拉斯生产函数的扩展轨道
The Fixed Points and Orbits Stability of Function y=a~x;
指数函数y=a~x的不动点与轨道的稳定性研究
Roothaan proposed representing the Hartree Fock orbitals as linear combinations of a complete set of known functions called basis function.
罗汤建议把哈特利福克轨道表示成已知函数称基函数。
Theoretical Study on 3d-wavefunction of Ions Along Kalium Isonuclear Sequence;
K等核系列离子3d电子轨道波函数性态研究
Theoretical study on 3d-wave function of ions along Argon isonuclear sequence;
Ar等核系列离子3d电子轨道波函数性态研究
The Period Function for Quadratic Integrable Systems with Quartic Orbits
具有四次轨道的二次可积系统的周期函数
trigonal hybrid orbital
正三角形杂化轨函数
tetrahedral hybrid orbital
正四面体杂化轨函数
CONDITIONED BROWNIAN MOTION IN AN ANGULAR DOMAIN(Ⅱ)──PATH PROPERTIES,INVARIANT FUNCTIONS AND INVARIANT MEASURES
角域上的条件布朗运动（Ⅱ）──轨道性质、不变函数及不变测度
The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets
以高斯函数为基组的自洽场分子轨道从头计算程序
To Evaluate the Locus of Complex Numbers --A Probe into the Value Domain of Function of Complex Flexibility;
求复数的轨迹——复变函数值域初探
Similarity Orbits and Unitary Orbits in the Calkin Algebra
Calkin代数中的相似轨道和酉轨道
feedback transfer locus
有反馈的传递函数轨迹图
orbiting data relay satellite system
轨道数据中继卫星系统
Calculation of Impedance of Rail Track for Ballastless Track Line;
无碴轨道线路钢轨阻抗参数计算方法
Cobb-Douglas production function
柯布-道格拉斯生产函数
Research on Space Debris Orbital Parameter Distribution Rule in LEO;
近地轨道空间碎片轨道参数分布规律研究