Lie Algebraic Approach to Energy Transfer for Collinear Collision of Two Anharmonic Diatomic Molecules

An anharmonic oscillator algebra model is used to study the collinear collisions of two diatomic molecules. The transition probability for vibration-vibration energy transfer is presented. For an application of the method, we talk about the collision of N2＋CO, N2＋O2, and N2＋N2. Through long time averaging, the transition probability changes to the function of total energy of the system. Comparing the results with the quantum results, we can see that the dynamical Lie algebraic method is useful for describing the anharmonie diatomic molecular collision.     

Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d structure, a distorted icosahedron, due to the Jahn-Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Nil3 clusters.     

Electron scattering from molecule CH4 at 10-5000eV

Electron scattering from molecules in the intermediate- and high-energy range is investigated employing the developed semi-empirical formula for electron scattering from diatomic molecules. Total cross sections of e-CH4 scattering are obtained over an incident energy range of 10--5000eV. The results agree well with other available experimental and theoretical data. According to our formula, some quantitative information of single Yukawa potential are also obtained.     

Electron scattering from molecule CH4 at 10－5000eV

Electron scattering from molecules in the intermediate-and high-energy range is investigated employing the developed semi-empirical formula for electron scattering from diatomic molecules. Total cross sections of e-CH_{4} scattering are obtained over an incident energy range of 10－5000eV. The results agree well with other available experimental and theoretical data. According to our formula, some quantitative information of single Yukawa potential are also obtained.     

Total Cross Sections for Electron Scattering from the Isoelectronic （Z = 14） Molecules （C2H2, CO, HCN and N2） at 100－5000eV

A complex optical model potential correlated by the conception of bonded atom, which considers the overlapping effect of electron clouds between the two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering from the isoelectronic (Z = 14) molecules (C2H2, CO, HCN, and N2) at 100-5000 eV using the additivity rule at the Hartree-Fock level. The difference between the bonded atom and the free one is that the overlapping effect of electron clouds of bonded atoms in molecules is considered. The quantitative molecular total cross section results are compared with the experimental data and with the other calculations wherever available and good agreement is obtained above 100 eV. It is shown that the additivity rule along with the complex optical model potential considering the overlapping effect of electron clouds can give the results better than that uncorrelated by it. The correlating calculations are much closer to the experiments than the spherical-complex-optical-potential results in the lower energy region [Phys. Rev. A 45 (1992) 202]. Therefore,considering the overlapping effect of electron clouds in the complex optical potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.     

Selection rules for electric multipole transition of diatomic molecule in scattering experiments

The knowledge of the energy level structures of atoms and molecules is mainly obtained by spectroscopic experiments.Both photoabsorption and photoemission spectra are subject to the electric dipole selection rules(also known as optical selection rules). However, the selection rules for atoms and molecules in the scattering experiments are not identical to those in the optical experiments. In this paper, based on the theory of the molecular point group, the selection rules are derived and summarized for the electric monopole, electric dipole, electric quadrupole, and electric octupole transitions of diatomic molecules under the first Born approximation in scattering experiments. Then based on the derived selection rules, the electron scattering spectra and x-ray scattering spectra of H2, N2, and CO at different momentum transfers are explained, and the discrepancies between the previous experimental results measured by different groups are elucidated.     

Semiclassical Approach to Non-Sequential Double Ionization of Diatomic Molecules in Strong Laser Field

We develop a semiclassical model to describe the non-sequential double ionization of diatomic molecules in an intense linearly polarized field, achieving insight into the two-electron correlation effect in the ionization dynamics. Compared to the experimental data of nitrogen molecules, our model shows a good agreement in the tunnelling regime and a qualitative agreement in the over-barrier regime. We find that the classical collisional trajectories are the main source of the double ionization in the tunnelling regime. As a prediction of our theory, we also calculate the double ionization ratios of H2^2＋/H2^＋ for hydrogen molecules and predict a ratio less than that of nitrogen molecules.     

Angle-resolved spectra of the direct above-threshold ionization of diatomic molecule in IR + XUV laser fields

The direct above-threshold ionization(ATI) of diatomic molecules in linearly-polarized infrared and extreme ultraviolet(IR+XUV) laser fields is investigated by the frequency–domain theory based on the nonperturbative quantum electrodynamics. The destructive interference fringes on the angle-resolved ATI spectra, which are closely related to the molecular structure, can be well fitted by a simple predictive formula for any alignment of the molecular axis. By comparing the direct ATI spectra for monochromatic and two-color laser fields, we found that the XUV laser field can both raise the ionization probability and the kinetic energy of the ionized electron, while the infrared(IR) laser field can broaden the energy distribution of the ionized electron. Our results demonstrate that, by using IR+XUV two-color laser fields, the angle-resolved spectra of the direct ATI can image the structural information of molecules without considering the recollision process of the ionized electron.     

A New Semi-Empirical Method for Total Cross Sections of Electron Scattering from Spherical Polyatomic Molecules at 30-5000 eV

Electron scattering from spherical polyatomic molecules in the intermediate and high energy range is studied by employing the developed semi-empirical formula for electron scattering from simple diatomic molecules. The total cross sections of electron scattering from CF4 and CC14 are obtained over the incident energy range 30-5000 eV. The quantitative total cross sections are compared with the measurements and with the other calculations wherever available including the results derived from the additivity rule model and the correlated optical potential [Chin. Phys. Left. 21 (2004) 474], and good agreement is obtained over the incident energy range 30-5000eV. It is shown that the calculations derived from the semi-empirical formula are much closer to the measurements than other calculations. Finally, some quantitative information of the single Yukawa potential is also obtained.     

Resolving multi-orbital effects on high harmonic generation from aligned N_2 molecules in linearly and elliptically polarized intense laser fields

We perform an experimental study of the multi-orbital effect on the high-order harmonic generation(HHG) from aligned N_2 molecules in both linearly and elliptically polarized intense laser fields.Measured by a home-built extreme ultraviolet(XUV) flat grating spectrometer with the pump–probe method, the angular distributions of different orders of HHG are obtained, which show distinctive behaviors for harmonics in the plateau and the cut-off regions.The ellipticity dependence of HHG is investigated by aligning the molecular axis parallel or perpendicular to the laser polarization.Our results indicate that both the highest occupied molecular orbital(HOMO) as well as the lower one(HOMO-1) contribute to the HHG of N_2 molecules, in either linearly or elliptically polarized intense laser field.The study paves the way for understanding the ultrafast electron dynamics of molecules exposed to an intense laser field.     

Determination of Scaling Parameter and Dynamical Resonances in Complex-Rotated Hamiltonian Ⅱ： Numerical Analysis

This paper is concerned with the determination of a unique scaling parameter in complex scaling analysis and with accurate calculation of dynamics resonances. In the preceding paper we have presented a theoretical analysis and provided a formalism for dynamical resonance calculations. In this paper we present accurate numerical results for two non-trivial dynamical processes, namely, models of diatomic molecular predissociation and of barrier potential scattering for resonances. The results presented in this paper confirm our theoretical analysis, remove a theoretical ambiguity on determination of the complex scaling parameter, and provide an improved understanding for dynamical resonance calculations in rigged Hilbert space.     

A New Model Potential Acting on the Excited Electron Within Molecules： Application to Calculate the Recurrence Spectra of Excited H2 Molecules in Strong External Fields

By using the molecular orbit theory, we give a new model potential acting on the excited electron within a molecule. The potential is the total interaction energy of this electron with all the nuclei and other electrons.We find that the introduction of a new model potential results in an extreme increase of the number of closed orbits as compared to the hydrogen atom. Making use of the molecular closed-orbit theory (MCOT) and the new model potential, we calculate the recurrence spectra of H2 molecules in parallel electric and magnetic fields for different quantum defects. The modulations in the spectra can be analysed in terms of the scattering of the excited electron on the molecular core. Our results are in good agreement with the quantum results.     

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of halogen molecule

This paper obtains accurate vibrational spectroscopic constants and full vibrational energy spectrum by the algebraic method (AM) for some electronic states of halogen diatomic molecules.Motivated by the recent success of obtaining the dissociation energies of Li 2 molecule by using a new analytical formula,it further extends the formula to study the dissociation energies of halogen diatomic molecules.The results show that the AM spectrum and the theoretical dissociation energies agree well with RKR data and experimental data respectively.     

Electric flux distribution in photodetachment of heteronuclear diatomic molecular negative ion

The photodetachment of a hetero-nuclear diatomic molecular negative ion is studied by using a two-centre model. An analytic formula is presented for the electron flux distribution of a heteronuclear diatomic molecular negative ion. Taking HF^- as an example, we calculated the electron flux distributions of this ion for various detached electron energies. The results show that the electron flux distributions exhibit oscillatory structures, which are caused by the interference effect between the two nuclei. Besides, the laser light polarization also has a great influence on the electron flux distribution. The oscillation amplitude is the largest when the laser polarization is parallel to the z-axis; when the laser polarization is perpendicular to the z-axis, the oscillation almost vanishes. This study provides a new understanding of the photodetachment of a heteronuclear diatomic molecular negative ion.     

Semiclassical calculation of Rydberg He2^＋ molecular of recurrence spectra ion in a magnetic field

Making use of the molecular closed-orbit theory and a new model potential for the Rydberg molecule, we have calculated the recurrence spectra of He^2＋ molecular ion in a magnetic field for different quantum defects. The Fourier transform spectra of He^2＋ molecular ion may be used to perform a direct comparison between peaks in the spectra and the scaled action values of closed orbits of the excited electron in external fields. We find that the spectral modulations can be analysed in terms of the scattering of the excited electron on the molecular core. Unlike the case of the Rydberg atom where the elastic scattering is predominant, modulations produced by inelastic scattering are also vital to the photoabsorption spectrum of the Rydberg molecule. Our results are in good agreement with the quantum results, which suggests that our method is correct.     

Non-Achievability of Metal-Insulator Transition in Two-Dimensional Systems

We present a simple demonstration of the nonfeasibility of metal-insulator transition in an exactly two-dimensional （2D） system. The Hartree-Fock potential in the 3D system is suitably modified and presented for the 2D case. The many body effects are included in the screening function, and binding energies of a donor are obtained as a function of impurity concentration so as to find out the possible way leading metal-insulator transition in the 2D system. While solving for the binding energy for a shallow donor in an isolated well of a GaAs/Ga1-x Als As superlattice system within the effective mass approximation, it leads to unphysical results for higher concentrations. It shows that the phase transition, the bound electron entering into the conduction band whereby （H）min=0, is not possible beyond this concentration. The results suggest thai a phase transition is impossible in 213 systems, supporting the scaling theory of localization. The results are compared with the existing data available and discussed in the light of existing literature.     

Imaging Internuclear Separation of H^＋2 in Configuration Space： Reduced Dimensionality Model

We present a method for obtaining the internuclear separation of diatomic molecular ion H^＋2 irradiated by attosecond-duration laser pulse, by computing the probability flux of wavefunction pattern of photoelectron in configuration space. In contrast to earlier means of attosecond-scale time-gating or taking ratio of image data in momentum space, our alternative is characterized by experimental feasibility. The numerical results of a reduceddimensionality model on hydrogenic ions corroborated our method are obtained and can be generalized to more complex molecular systems for inferring bond length or bond angle information.     

Dynamical Effect of Calcium Pump on Cytosolic Calcium Bursting Oscillations with IP3 Degradation

Taking account of the Ca2＋-activated degradation of inositol trisphosphate （IP3）, a one pool model of cytosolic calcium oscillation is considered to investigate the effect of the calcium pump on the Ca2＋ bursting oscillation behavior. In order to give the oscillation domain, a two-parameter bifurcation analysis of the fast subsystem is performed in the parameter plane. Different types of bursting are presented with the variation of the pump parameter, and fast-slow dynamics is used to analyze the types and generation mechanisms of the bursting oscillations. The results are instructive for understanding the role of the calcium pump played in complex intracellular calcium activities.     

Theoretical Study of Interesting Fine-Structure Splittings Based on a Scenario for Precise Calculations

Based on the multi-configuration Dirac-Fock self-consistent field method, a scenario has been presented to calculate the fine-structure energy levels of C^2＋ and Si^2＋ excited states （31 D2 and 33D1,2,3）. The Breit interactions and quantum electrodynamics corrections are added as perturbations. The present calculation results are found to be in excellent agreement with the experimental data. By means of the precise calculation procedure, we elucidate that four competitive mechanisms influence the interesting fine-structure splittings in C^2＋ and Si^2＋, such as spin-orbit interactions, relativistic corrections of exchange interactions, the Breit interactions and electron correlation effects. Furthermore, the mechanism of relativistic correction of exchange interactions has been studied clearly. We elucidate that the inner shell 2p1/2,3/2 orbitals are essential to relativistic corrections of exchange interactions which are crucial for the final anomalous fine-structure splittings.     

Investigation of intense sheet electron beam transport using the macroscopic cold-fluid model and the single-particle orbit theory

The focusing and the stable transport of an intense elliptic sheet electron beam in a uniform magnetic field are investigated thoroughly by using the macroscopic cold-fluid model and the single-particle orbit theory.The results indicate that the envelopes and the tilted angles of the sheet electron beam obtained by the two theories are consistent.The single-particle orbit theory is more accurate due to its treatment of the space-charge fields in a rectangular drift tube.The macroscopic cold-fluid model describes the collective transport process in order to provide detailed information about the beam dynamics,such as beam shape,density,and velocity profile.The tilt of the elliptic sheet beam in a uniform magnetic field is carefully studied and demonstrated.The results presented in this paper provide two complete theories for systemically discussing the transport of the sheet beam and are useful for understanding and guiding the practical engineering design of electron optics systems in high power vacuum electronic devices.