Stark structure of the energy spectrum of the Am3+ ion in LaCl3

We have analyzed the structure of the energy spectrum of the Am³⁺ ion in LaCl₃ in the weak and intermediate configuration interaction approximation. We have established that in the intermediate configuration interaction approximation, the mean-square deviation of the calculated values of the Stark level energies from the experimental values is 53% smaller than in the weak configuration interaction approximation. We have determined the even and odd crystal field parameters and the covalency parameters. We conclude that based on analysis of the Stark structure of the energy spectrum, we can make quantitative estimates of the intensity characteristics. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 5, pp. 637–640, September–October, 2006.     

类氦离子V21+精细能级结构及跃迁光谱的相对论计算

采用加轨道极化修正的相对论多组态Dirac-Fock方法,计算了类氦离子 V21+的跃迁几率和跃迁波长,所得结果与实验值吻合,比较了极化对能级、能级间隔 和不同类型跃迁的影响,并讨论了轨道极化修正函数。     

KrVI离子能级和振子强度的理论计算

利用组态相互作用理论和参数外推法,计算了KrVI离子4s~24p—4s4p~2、4s~24p—4s~24d和4s4p~2—4p~3跃迁的能级、谱线波长和振子强度。与已有实验结果比较表明:波长的理论计算值与观测值在0.7A内很好符合,振子强度的理论计算值较大的跃迁均是实验中观测到的跃迁。     

On the electronic spectrum of the diatomic molecular ion

Discrete eigenvalues of the electronic Hamiltonian with dilatation analytic potentials for ionized diatomic molecules are shown to depend smoothly on the distancer of the nuclei forr finite and non vanishing. Furthermore the spectrum is analyzed atr=0 andr=∞ and the eigenvalues turn out to be continuous.     

Self-consistent calculation of the electron energy spectrum of aluminum

The local density function approximation is used to construct a fundamental nonlocally soft pseudopotential for aluminum which satisfies the norm conservation condition. This pseudopotential is used to perform a self-consistent calculation of the aluminum electron energy spectrum, which proves to agree well with experimental data. The effect of various pseudopotentials (constructed with norm conservation) on the form of the energy spectrum is studied. It is shown that these various pseudopotentials lead to identical results.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 56–62, September, 1984.     

Ab initio potential energy curves for the CO+ ion and a study of the photoelectron spectra of CO

The potential energy curves for the low-lying electronic states of CO⁺ are calculated by using the ab initio full valence configuration interaction method with minimal STOs. Calculated spectroscopic parameters are given for twenty five bound states, and the compared with the experimental values for four observed bound states. The band systems, observed in the 22 eV and 27 eV region of He II photoelectron spectra of CO, are analysed by using calculated potential energy curves and spectral intensities. New assignment for the fourth band system at 22 eV ～ 23 eV is proposed.     

Interpretation of the Vapor Pressure Isotope Effect of BF3

The available experimental data on the vapor pressure isotope effect (VPIE) of BF₃ are interpreted within the framework of the statistical theory of isotope effects in condensed systems. It is shown that the temperature dependence of the VPIE of ¹⁰BF₃/¹¹BF₃ observed by Rayleigh distillation experiments cannot be rationalized at all, while the curie obtained by vapor pressure difference measurements seems to be too steep below the boiling point.     

类氦离子Cr~(22 ) 精细结构能级和光谱跃迁的相对论多组态计算

采用相对论多组态自洽场方法,计算了类氦Cr22 离子的精细结构能级,能级宽度,激发态寿命和光谱跃迁参数。计算中考虑了核的有限体积效应,Breit修正,QED修正和轨道极化效应。所得结果与文献的实验值和计算值进行了比较     

类氦离子V~(21 )精细能级结构及跃迁光谱的相对论计算

采用加轨道极化修正的相对论多组态Dirac Fock方法 ,计算了类氦离子V2 1 的跃迁几率和跃迁波长 ,所得结果与实验值吻合 ,比较了极化对能级、能级间隔和不同类型跃迁的影响 ,并讨论了轨道极化修正函数。     

Fe XVII离子能级和振子强度的相对论多组态Dirac-Fock计算

本文用相对论多组态的狄拉克-福克(Dirac-Fock)(MCDF)近似方法计算了铁的类氖离子FeXVII的2p~53s,和3p和3d态的所有能级以及3s—3p,3p—3d跃迁的电偶极振子强度f值.理论计算的能级值同实验值的比较表明,使用MCDF方法计算类氖等电子序列的能级会得到与实验值符合得比较好的结果.因无实验数据可作比较,本文得到的振子强度值纯属理论预言值.     

Group analysis of Nd3+ energy spectrum in crystal field

A theoretical analysis is made of the influence of the crystal field with cubic, hexagonal, tetragonal and trigonal symmetries on the lifting of the degeneracy of the free Nd³⁺ ion energy levels and at the same time the selection rules are determined for the dipole and quadrupole transitions between the split levels for the above symmetries.     

Interpretation of the photoelectron spectrum of norbornadiene: A green's function approach

The ionization potentials of norbornadiene are calculated by an ab initio many-body Green's function method. The photoelectron spectrum as recorded by Heilbronner and co-workers can thus be interpreted. The first two ionization potentials are 5b₂ (π) and 7a₁ (π) (with increasing binding energy) in agreement with previous investigations.     

Effect of deformation on the electronic energy spectrum in crystals

Electronic energy spectra in deformed crystals are studied by a perturbation method according to the scheme of Pikus and Bir. Terms of order k²e_ij are included in addition. An analytical expression is obtained for the deformation dependence of a carrier effective mass in a case of no degeneracy.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 61–64, December, 1972.     

A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

A general method is presented for the evaluation of the spin rovibronic energy levels of triatomic molecules with up to three interacting potential energy surfaces. The full theory is outlined in detail, both for singlet and for doublet electronic states and the method is then applied to the benchmark example of C₂H. High quality multireference configuration interaction calculations have been carried out to generate the 3-dimensional near-equilibrium adiabatic potential energy surfaces of the three lowest 1²A'(X²Σ⁺), 2²A'(A²Π), 1²A''(A²Π) electronic states of C₂H, and the pair of interacting states of A 0 symmetry have then been diabatized. Results are presented for J up to 7/2 and compared with gas-phase high resolution experimental results for energies up to 5600 cm¹.     

类Li钙离子精细结构能级和软X射线光谱的理论计算

用多组态HFR方法计算了类Li等电子序列钙(Ca,Z=20)离子1s~2nl(n=2～6,l=0～5)组态的所有能级和电偶极跃迁的软X射线光谱,其中4f→3d,5f→3d及5d→3p、4d→3p由于其下能级跃迁速率较大,容易形成粒子数反转因而可作为激光跃迁,5f→3d、6f→3d跃迁已处于“水窗”波段,而4f→3d的激光跃迁(5.77nm)已为我们最近的实验所证实.并将我们的计算结果与其它理论计算和实验数据进行了比较.