排序方式: 共有125条查询结果,搜索用时 15 毫秒
61.
基于能量变分思想,建立了双原子分子离子XY^ 势能函数的新解析形式——ECMI势。该势函数中的离子库仑作用势包含了各级高阶修正,变分可调且收敛迅速。本用这种新的解析势能函数和离子的能量自洽法(Energy-consistent—method for ion,ECMI)研究了双原子分子离子CO^ 基态X^2∑^ 态的势能函数。结果表明,新的解析势能函数ECMI势更加适合用来描述双原子分子离子XY^ 的全程势能行为。 相似文献
62.
Many-body perturbation theory with an effective operator is applied to the calculations of photoionization of sodium by consistently including the static and dynamic core polarization. The cross section for the transition (2p→kd+ ks) is obtained by taking into account the dipole and quadrupole core polarization. The results are compared with the many-body perturbation results and measurements. 相似文献
63.
在kRoy与BenlStein的工作基础上,孙卫国等又建立了精确计算双原子分子离解能的新解析表达式.基于代数方法(AM)可以获得双原子分子的包含最高振动能级在内的所有高阶振动能级的精确数值这一事实,应用新公式研究了^7LiD分子C^1∑^+电子态的振动能谱和分子离解能,获得了与实验值符合得非常好的理论结果. 相似文献
64.
Differential Cross Sections for High-Lying Vibrational Excitations (v= 0→v′=1,2,... , 9, 10) of e-H2 Scattering 下载免费PDF全文
A theoretical investigation on the differential cross section (DCS) from low-energy electron scattering of high-lying vibrational excited H2 molecules is reported. The body-frame vibrational close-coupling (BFVCC) approach is used to solve the scattering equations. Quantum scattering potentials include static, exchange, and polarization contributions based on ab initio calculations. By including the contributions of 9 partial waves (Nt = 9), 18 Morse vibrational states (Nv = 18), and 16 molecular symmetries (A = 0, 1,..., 7), the calculated DCSs have good agreement with available experimental measurements and theoretical studies, and show that high angular momenta and good vibrational wavefunctions are necessary to better describe the scattering physics of electronmolecule vibrational excitation collisions. 相似文献
65.
NaLi分子的完全振动能谱和离解能的研究 总被引:3,自引:1,他引:2
文章使用作者建立的基于微扰理论的代数方法(AM),首次研究了碱金属异核双原子分子NaLi的 、 、 三个电子态的振动光谱常数和振动能谱;使用基于AM的代数能量方法(AEM)研究了这些电子态的离解能。结果表明:根据少数精确的实验振动能级[ ],用AM方法获得了精确的分子振动光谱常数集合,还首次获得了包含所有高振动量子态能级的正确的完全振动能谱{ };用AEM方法获得的分子离解能比由文献发表的振动光谱常数计算得到的离解能值更准确。 相似文献
66.
Hydrogen storage in BC3 composite single-walled nanotube:a combined density functional theory and Monte Carlo investigation 下载免费PDF全文
This paper applies a density functional theory(DFT) and grand canonical Monte Carlo simulations(GCMC) to investigate the physisorptions of molecular hydrogen in single-walled BC 3 nanotubes and carbon nanotubes.The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes.Furthermore,the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions.The present results have shown that with both computational methods,the hydrogen storage capacity of BC 3 nanotubes is superior to that of carbon nanotubes.The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference. 相似文献
67.
采用双原子分子离子XY~+的能量自洽法(Energy-consistent-method for ion XY~+,ECMI)研究了氢化氙离子XeH~+基态X~1∑~+的解析势能函数,并与解析形式的Morse势和Huxley-Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method,CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR方法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的. 相似文献
68.
采用双原子分子离子XY+的能量自洽法(Energy-consistent -method for ion XY+, ECMI)研究了氢化氙离子XeH+基态X1S+的解析势能函数,并与解析形式的Morse势和Huxley- Murrell-Sorbie(HMS)势、耦合电子对方法(coupled electron pair approximation method, CEPA)的结果和基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较。结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势,与理论方法的结果和RKR数据符合得很好,并能得到CEPA和RKR非法缺乏的离解区和渐近区的势能数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的。 相似文献
69.
70.