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41.
囚禁于巴基球内的原子的里德堡特性 总被引:1,自引:0,他引:1
通过非线性变换和特殊设计结点的B样条函数研究计算了囚禁于巴基球内的氢原子里德堡能级结构和振子强度 .结果表明 ,巴基球等效势阱深度可以有选择的影响和改变里德堡原子的特性 ;囚禁原子拥有很多自由原子所没有的奇特性质. Rydberg energy levels and oscillator strength of endohedrally confined H atom have been calculated by using a nonlinear algebraic mapping technique and B-spline method.The boundary conditions are conveniently satisfied with a specially designing knot sequence.Our results show that endohedral can selectively alter the properties and energy levels of Rydberg atoms, and such atoms possess some properties and behaviours which are not previously met or studied in free systems. 相似文献
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用密度泛函理论计算了12种具有抗肺炎链球菌的氟诺喹酮类药物分子的分子特性.利用主成分分析和分层聚类分析方法来简化氟诺喹酮类药物数据库的维数.主成分分析法表明,变量 E_(LUMO)、 Q_3、Q_5、Q_A、lgP、MR、VOL、ΔE_(HL)能够有效地对抗肺炎链球菌的氟诺喹酮类药物进行分类.分层聚类方法的结果和主成分分析方法的结果一致.这表明两种方法都能够对新的具有抗肺炎链球菌的氟诺喹酮类药物的分类提供一个可信的规律.利用主成分分析法和分层聚类分析法对其他6个氟诺喹酮类药物分子进行分析,结果都表明有两个药物分子具有较强的抗肺炎链球菌活性.此结果和临床结果相吻合. 相似文献
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运用多种方法、多种基组对PF(X3∑-)的平衡结构进行优化计算.用QCISD/6-311G(df)方法得到的平衡结构为RPF=0.158 9 nm,与实验值RPF=0.158 97 nm进行比较,最为接近,得出QCISD/6-311G(df)基组为最优基组;然后对PF(X3∑-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由势能函数计算了与PF(X3∑-)态相对应的光谱常数,结果与实验数据较为一致.这些数据为反应动力学提供了理论依据. 相似文献
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运用含时多态展开方法研究微波场中里德堡锂原子高激发态的性质,得到锂原子在微波场中的跃迁几率,实现对量子态的操纵与控制.结果表明:选择合适的振幅、频率等参数,可以实现布居数在量子态之间的完全跃迁. 相似文献
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The B-spline expansion technique and the time-dependent multilevel approach (TDMA) are used to study the interaction between a microwave field and sodium atoms. The Rydberg sodium atom energy levels of p states in zero field are calculated, and the results are in good agreement with the other theoretical ones. The time evolutions during the population transfers of the five states from n = 75 to n = 79 in different microwave fields are obtained. The results show that the coherent control of the population transfer from the lower states to the higher ones can be accomplished by optimizing the microwave pulse parameters. 相似文献
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In the present work,we adopt the ccsd/6-31g(d) method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule.The calculated frequencies accord satisfactorily with the experimental values,which helps confirm the ground state structure of the molecule.In order to find how the external electric field affects the Si2N molecule,we use the density functional method B3P86/6-31g(d) to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g(d) to study the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule under different external electric fields.It is found that the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule are affected by the external electric field.One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field.The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data. 相似文献
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通过非线性变换和特殊设计结点的B样条函数方法研究计算了囚禁于巴基球内的钠原子的里德堡能级结构和振子强度.计算结果表明,巴基球等效势阱深度可以有选择的影响和改变里德堡原子的特性. 相似文献
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在椭球坐标系下,采用B样条基组方法计算了磁场范围在0-1000 a.u.下氢原子低能态能量以及实验室磁场下(几个特斯拉)氢原子里德堡态的能级,并与文献中的精确结果进行了比较.对1s0态,磁场γ≤100 a.u.时,本文计算结果有12位有效数字的精度,γ=1000 a.u.时有11位有效数字的精度.对2p-1低激发态,γ≤100 a.u.时,能量至少有11位有效数字的精度;γ=1000 a.u.时,有9位有效数字的精度.对原子高激发态,我们计算了实验室磁场下(磁场为4.7特斯拉)氢原子里德堡态(主量子数n=23)的抗磁谱,得到了至少10位有效数字精度的能谱.本文方法既适用于超强磁场下低能态的计算,同样适合原子高里德堡态抗磁谱的计算,为精确计算强磁场下原子能谱提供了一个新的可行方案.此外,讨论了本文方法推广到平行及交叉电磁场下原子能谱计算的可行性. 相似文献