Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S） ＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.     

Electrical Characteristics of Co/n-Si Schottky Barrier Diodes Using I-V and C-V Measurements

Electrical characteristics of Co/n-Si Schottky barrier diodes are analysed by current- voltage （I- V） and capacitancevoltage （C- V） techniques at room temperature. The electronic parameters such as ideality factor, barrier height and average series resistance are determined. The barrier height 0. 76 eV obtained from the C - V measurements is higher than that of the value 0. 70 eV obtained from the I - V measurements. The series resistance Rs and the ideality factor n are determined from the d ln（ I） /dV plot and are found to be 193.62 Ω and 1.34, respectively. The barrier height and the Rs value are calculated from the H（I） - I plot and are found to be 0.71 eV and 205.95Ω. Furthermore, the energy distribution of the interface state density is determined from the forward bias I - V characteristics by taking into account the bias dependence of the effective barrier height. The interface state density Nss ranges from 6.484×10^11 cm^-2eV^-1 in （Ec - 0.446） eV to 2.801×10^10 cm^-2eV^-1 in （Ec - 0.631） eV, of the Co/n-Si Schottky barrier diode. The results show the presence of a thin interracial layer between the metal and the semiconductor.     

Theoretical calculation of energy levels and radiative lifetimes of Tl I

Considering the perturbation, the results of theoretical calculation of five Rydberg series energy levels 6s2ns^2S1/2 （n = 7 - 20）, 6s^2nd^2D3/2 （n = 6 - 20）, 6s^2nd^2D5/2 （n = 6 - 20）, 6s^2np^2P1/2^0 （n = 7- 20）, and 6s^2np^2P3/2^0 （n = 7-20） for Tl I are presented using the weakest bound electron potential model （WBEPM） theory. Furthermore, the radiative lifetimes of this five series are also calculated. The calculated values of energy levels and lifetimes are in good agreement with the experimental results.     

Radiative lifetimes of Rydberg 6pnd J=2 states of Pb I by multichannel quantum defect theory

Energy levels of the odd-parity 6pnd J=2 Rydberg states of Pb I are analysed by the multichannel quantum defect theory (MQDT) in the frame of a five-channel three-limit calculation model. With optimal MQDT parameters, channel admixture coefficients are obtained and used to calculate the theoretical lifetimes of the levels by comparing to the previously measured lifetimes. The predicted lifetimes for higher-lying Rydberg states are given and discussed. These predicted lifetimes are very different from those obtained by the four-channel two-limit model pl:eviously used, which means that introduction of the additional interacting channel is important for studying the 6pnd J=2 Rydberg states of Pb I.     

Resonance Excitation Rate Coefficient of Ni-Like Tantalum

The ab initio calculations of electron-impact resonant excitation rate coefficients from the ground level to 54 fine-structure levels of 3d94l （1 = s, p, d, f） configurations of Ni-like tantalum ion are performed by using a fully relativistic distorted-wave approximation. The configuration-interaction effects are taken into account. The decays to autoionizing levels possibly followed by autoionization cascades are also included in the calculation. The contributions from doubly-excited intermediate states of Cu-like 31^17n′l′n′l″ （n′ = 4, 5; n″ = 5 - 15） are calculated explicitly, and the contributions from high Rydberg states （n″〉 15） are taken into account by using n-3 scaling law. The present results should be more accurate than the existent calculations.     

Mutual recombination in slow Si^＋ ＋ H^- collisions

This paper studies the process of mutual neutralization of Si^＋ and H^- ions in slow collisions within the multichannel Landau-Zener model. All important ionic-covalent couplings in this collision system are included in the collision dynamics. The cross sections for population of specific final states of product Si atom are calculated in the CM energy range 0.05 e∨/u-5 ke∨/u. Both singlet and triplet states are considered. At collision energies below -10 e∨/u, the most populated singlet state is Si（3p4p, ^1S0）, while for energies above -150e∨/u it is the Si（3p, 4p, ^1P1） state. In the case of triplet states, the mixed 3p4p（^3S1 ＋^3P0） states are the most populated in the entire collision energy range investigated. The total cross section exhibits a broad maximum around 200 300e∨/u and for ECM ≤ 10e∨/u it monotonically increases with decreasing the collision energy, reaching a value of 8 × 10^-13 cm^2 at ECM = 0.05 e∨/u. The ion-pair formation process in Si（3p^2 ^3PJ）＋H（1s） collisions has also been considered and its cross section in the considered energy range is very small （smaller than 10^-20 cm^2 in the energy region below 1 ke∨/u）.     

Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.     

Energy levels of perturbed 6pnd J = 2 Rydberg states of Pb I by multichannel quantum defect theory

Energy levels of the odd-parity 6pnd J=2 Rydberg states of atomic lead are analyzed by the multichannel quantum defect theory (MQDT) with previous experimental energy levels. The 6pnd (6≤n ≤ 63) J=2 Rydberg energy levels are calculated and optimal MQDT parameters were obtained. Using these parameters, admixture coefficients for each level are calculated to designate the level denotations. The results show that strong channel mixings exist for the levels near the 6p6d (3/2)[5/2]2° and 6p6d (3/2)[3/2]2° pertubers. The five-channel model different from that in literature is used to predict 21 energy positions of 6pnd (1/2)[3/2]2° levels and to determine the denotations of all the 6pnd J=2 Rydberg states under 59788 cm-1 for Pb I.     

Static electric dipole polarizability of lithium atoms in Debye plasmas

<正>The static electric dipole polarizabilities of the ground state and n≤3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium.The plasma screening of the Coulomb interaction is described by the Debye-H（u|¨）ckel potential and the interaction between the valence electron and the atomic core is described by a model potential.The electron energies and wave functions for both the bound and continuum states are calculated by solving the Schrodinger equation numerically using the symplectic integrator.The oscillator strengths,partial-wave,and total static dipole polarizabilities of the ground state and n≤3 excited states of the lithium atom are calculated.Comparison of present results with those of other authors, when available,is made.The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions,especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a₀,which is associated with the Cooper minima.     

Test of Determination of (p,γ) Astrophysical S-Factors Using the Asymptotic Normalization Coefficients from Neutron Transfer Reactions

The asymptotic normalization coefficients （ANCs） for the virtual decay ^17 O→^16 O＋n are derived from the angular distributions of the 16 O（d, p）^17O reaction leading to the ground and first excited states of ^17O, respectively, using the distorted wave Born approximation and the adiabatic wave approximation. The ANCs of ^17F are then extracted according to charge symmetry of mirror nuclei and used to calculate the astrophysical S-factors of ^16 O（p, γ）^17 F leading to the first two states of ^17 F. The present results are in good agreement with those from the direct measurement. This provides a test of this indirect method to determine direct astrophysical S-factors of （P, γ） reaction. In addition, the S-factors at zero energy for the direct captures to the ground and first excited states of ^17 F are presented, without the uncertainty associated with the extrapolation from higher energies in direct measurement.     

Experimental determination of the lifetime for the 2p3d(1P0) helium doubly excited state

Two recent theoretical studies [C. Liu, Phys. Rev. A 64, 010501 (2001)]; M. Zitnik, ibid. 65, 032520 (2002)]] predict that the fluorescence lifetimes of helium doubly excited states converging to He+ N=2 should be longer than that of the He+ 2p ion state. This effect is caused by the electric field of the outer electron which, through Stark mixing, gives the inner fluorescing electron some series specific, stabilizing 2s character. We have obtained the first experimental evidence that confirms this effect by measuring the lifetime of the 2p3d(1P0) doubly excited state. This was determined to be 190+/-30 ps compared to 100 ps for the He+ 2p ion state. The measurements were performed using short pulses of synchrotron radiation to form doubly excited states and recording the arrival time of photons from fluorescence.     

Energy, fine structure, and hyperfine structure of the core-excited states 1s2s2pnp 5P (n = 2–5) and 1s2p2mp 5S (m = 2–5) for Li- ion

The relativistic energies, the oscillator strength, and the lifetimes of high-lying core-excited states 1s2s2pnp ⁵P (n=2–5) and 1s2p²mp ⁵S^o (m=2–5) of Li^- ion are calculated with the saddle-point variational method and restricted variation method. The fine structure and the hyperfine structure of the core-excited states for this system are also explored. The results are compared with other theoretical and experimental data in the literature.     

铍原子1 s 22 pnd 1 P01(n=3-50)双激发态能级的计算

依据最弱受约束电子势模型及其微扰修正理论,计算了铍原子1s22pnd1P01(n=3～50)双激发态系列能级和量子亏损.计算结果与已有的实验结果符合得很好.     

碳原子里德堡能级的计算

依据最弱受约束电子势模型及其微扰修正理论，计算了碳原子1s22s22pns 3P02,1,0 (n=3-50) 和1s22s22pnd 3F03,2 (n=3-50)里德堡系列能级和量子亏损。计算结果与已有的实验结果符合得很好。     

类Be离子（Z=8-54）内壳层激发态1s2s22p退激发过程的理论研究

采用基于全相对论框架的多组态Dirac-Fock方法，系统研究了类Be离子（Z=8-54）内壳层激发态1s2s22p的能量、辐射退激发和Auger退激发过程。详细讨论了电子关联效应对相关结构和退激发过程的影响。结果表明，来自于n=2和3壳层的电子关联效应最重要。另外，随着Z的增大，辐射退激发几率逐渐而平滑的增大，而Auger退激发几率的变化则不显著。本文计算结果与其它理论计算结果符合很好。     

类Be离子(Z=8-54)内壳层激发态1s2s~22p退激发过程的理论研究

采用基于全相对论框架的多组态Dirac-Fock方法,系统研究了类Be离子(Z=8-54)内壳层激发态1s2s22p的能量、辐射退激发和Auger退激发过程.详细讨论了电子关联效应对相关结构和退激发过程的影响.结果表明,来自于n=2和3壳层的电子关联效应最重要.另外,随着Z的增大,辐射退激发几率逐渐而平滑的增大,而Auger退激发几率的变化则不显著.本文计算结果与其它理论计算结果符合很好.     

LiⅠ等电子序列[(1s2p)3P,4d]2P0及 [(1s2s)1S,5p]2P0自电离态的计算

利用鞍点复转动及全实加关联的方法,计算了LiⅠ等电子序列[(1s2p)3P,4d]2P0及[(1s2s)1S,5p]2P0自电离态的能量和宽度.计算结果中包括相对论修正和质量极化修正.文中讨论了自电离宽度随核电荷数Z的变化关系,同时也讨论了精细结构分裂值及相对论修正随核电荷数Z的变化关系.     

Observation of the 1S0-->3P0 clock transition in 27Al+

We report, for the first time, laser spectroscopy of the 1S0-->3P0 clock transition in 27Al+. A single aluminum ion and a single beryllium ion are simultaneously confined in a linear Paul trap, coupled by their mutual Coulomb repulsion. This coupling allows the beryllium ion to sympathetically cool the aluminum ion and also enables transfer of the aluminum's electronic state to the beryllium's hyperfine state, which can be measured with high fidelity. These techniques are applied to measure the clock transition frequency nu=1,121,015,393,207,851(6) Hz. They are also used to measure the lifetime of the metastable clock state tau=20.6+/-1.4 s, the ground state 1S0 g factor gS=-0.000,792,48(14), and the excited state 3P0 g factor gP=-0.001,976,86(21), in units of the Bohr magneton.