Differential Cross Sections for High-Lying Vibrational Excitations (ν=0→ν'=1,2,...,9,10 ) of e-H2 Scattering

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 (N_e=9), 18 Morse vibrational states (N_υ=18), and 16 molecular symmetries (Λ=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 electron-molecule vibrational excitation collisions.     

Experimental Investigation on Selective Excitation of Two-Pulse Coherent Anti-Stokes Raman Scattering

Selective excitation of coherent anti-Stokes Raman scattering from the benzene solution is achieved by adaptive pulse shaping based on genetic algorithm, and second harmonic generation frequency-resolved optical gating （SHG-FROG） technique is adopted to characterize the original and optimal laser pulses. The mechanism for two-pulse coherent mode-selective excitation of Raman scattering is experimentally investigated by modulating the pump pulse in the frequency domain, and it is indicated that two-pulse coherent mode-selective excitation of Raman scattering mainly depends on the effective frequency components of the pump pulse related to specific vibrational mode. The experimental results suggest that two-pulse CARS has good signal-to-background ratio and high sensitivity, and it has attractive potential applications in the complicated molecular system.     

The stereodynamic properties of the F+HO(v,j) → HF+O reaction on~1 A' and ~3A' potential energy surfaces by quasi-classical trajectory calculations:Initial excitation effect(v=1-3, j=0 and v= 0, j=1-3)

The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-dependent differential cross sections （PDDCSs） and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.     

A THEORETICAL MODEL FOR H2 DISSOCIATIVE ADSORPTION ON Cu SURFACES

A theoretical model for describing H₂ dissociative chemisorption on Cu surfaces is proposed. The sticking probability S is calculated as a function of vibrational state, average kinetic energy and incident angle of hydrogen molecular beam. Within the theoretical frame of this model, the different contributions to S from H₂(v = 0) and H₂(v = 1) can be clearly distinguished. The calculated results indicate that vibrational energy significantly promotes the chemisorption of H₂ on Cu surfaces in the region of low translational energy. The equations derived can be used to analyze the experimental data for both pure and seeded molecular beams.     

Quark, Gluon, Odderon Contributions to Total Cross Section of Proton-Proton Elastic Scattering at High Energies

Based on the quark-gluon structure of nucleon and the existence of Odderon in nucleon via gluon selfinteraction, the elastic scattering of pp at high energies is studied. Our theoretical predictions reproduce experimental data perfectly. The contributions from individual terms of quark-quark, gluon-gluon interactions, quark-gluon interference and the Odderon terms to total cross section are analyzed. In addition to the leading quark-quark contribution, the Odderon contribution is quite important. In particular, the Odderon plays an essential role in fitting to data. Therefore, We may claim that the high energy pp and pp elastic scattering may be good processes to search for the Odderon, the three Reggeized gluon bound states.     

High order Correlation polarization potential for vibrational excitation scattering of diatomic molecules by low-energy electrons

This paper introduces a correlation--polarization potential with high order terms for vibrational excitation in electron--molecule scattering. The new polarization potential generalizes the two-term approximation so that it can better reflect the dependence of correlation and polarization effects on the position coordinate of the scattering electron. It applies the new potential on the vibrational excitation scattering from N₂ in an energy range which includes the ²П_g shape resonance. The good agreement of theoretical resonant peaks with experiments shows that polarization potentials with high order terms are important and should be included in vibrational excitation scattering.     

Partial Wave Cross Sections for Collisions between Helium Atoms and Hydrogen Halide Molecules

The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX （X=F, Cl, Br） molecule based on the CCSD （T） potential energy surfaces obtained in the previous research. The calculation is performed at the incident energy of 200 me V. The rationality of our results has been confirmed by comparison with the available theoretical results. The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with the reduced mass of the three systems is obtained.     

Interference Angle on Quantum Rotational Energy Transfer in Na＋Na2 （A1 ∑u^＋,v=8-b^3∏0u,v=14） Molecular Collision System

In order to study the collisional quantum interference （CQI） on rotational energy transfer in atom-diatom system, we have studied the relation of the integral interference angle and differential interference angle in Naq-Na2 （A1 ∑u^＋,v=8-b^3∏0u,v=14） collision system. In this paper, based on the first-Born approximation of timedependent perturbation theory and taking into accounts the anisotropic effect of Lennard-Jones interaction potentials, we present a theoretical model of collisional quantum interference in intramolecular rotational energy transfer, and a relationship between differential and integral interference angles.     

Differential, elastic integral and moment transfer cross sections for electron scattering from N2 at intermediate- and high-energies

A complex optical model potential modified by incorporating the concept of bonded atom, with the overlapping effect of electron clouds between two atoms in a molecule taken into consideration, is firstly employed to calculate the differential cross sections, elastic integral cross sections, and moment transfer cross sections for electron scattering from molecular nitrogen over the energy range 300—1000eV by using additivity rule model at Hartree—Fock level. The bonded-atom concept is used in the study of the complex optical model potential composed of static, exchange, correlation polarization and absorption contributions. The calculated quantitative molecular differential cross sections, elastic integral cross sections, and moment transfer cross sections are compared with the experimental and theoretical ones wherever available, and they are found to be in good agreement with each other. It is shown that the additivity rule model together with the complex optical model potential modified by incorporating the concept of bonded atom is completely suitable for the calculations of differential cross section, elastic integral cross section and moment transfer cross section over the intermediate- and high-energy ranges.     

Quasi-classical trajectory investigation on the stereodynamics of Li ＋ DF（v=1-6,j=0）→LiF＋D reaction

In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.     

Quasiclassical calculation of the chemical reaction Ba＋C3HTBr → BaBr＋C3H7

<正>The quasi-classical trajectory（QCT） method based on the extended London-Eyring-Polanyi-Sato potential energy surface is used to investigate the product vibrational distribution,angular distribution and angle-resolved kinetic distribution of the reaction Ba+C₃H₇Br→BaBr+C₃H₇ at 2.58 kcal/mol.The calculated results show that the product BaBr vibrational distribution is quite hot,the vibrational population peaks are located at v = 12,and the angular product distribution tends to backward scattering.The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle.The QCT results are always qualitatively acceptable and sometimes even quantitatively.     

Theoretical analysis on fully differential cross sections for C~(6+)impact ionization of helium

Fully differential cross sections （FDCS） are calculated within a four-body model for single ionization of helium by C6＋ impact at the incident energy of 100 MeV/a.u. （atomic unit）. The results are compared with experimental data and other theoretical predictions. It is shown that our results are in very good agreement with experiment for three small momentum transfers in the scattering plane; however, some significant discrepancies are still present at the largest momentum transfer in both the scattering plane and the perpendicular plane. In actuality, the problem has not been explained by the theory during the last decade. Accordingly, the contributions of different scattering amplitudes to FDCS are analyzed. It is found that for the largest momentum transfer the cross section arising from a destructive interference of the three amplitudes is much smaller than the experimental data. However, the cross section due to the constructive interference of two scattering amplitudes between projectile-ionized electron interaction and projectile-passive electron interaction almost approaches the experimental data.     

The laser-intensity dependence of the photoassociation spectrum of the ultracold Cs2（6S1/2 ＋ 6P1/2） 0＋ long-range molecular state

The high-resolution photoassociation spectrum of the ultracold cesium molecular 0＋ state below the 6S1/2 ＋ 6PI/2 limit is presented in this paper. The saturation of the photoassociation scattering probability is observed from the depen dence of the trap-loss probability on the photoassociation laser intensity. The corresponding resonant line width is also demonstrated to increase linearly with increasing photoassociation laser intensity. Our experimental data have good con sistency with the theoretical saturation model of Bohn and Julienne [Bohn J L and Julienne P S 1999 Phys. Rev. A 60 1].     

The effect of collision energy on the stereodynamics of the reaction H(~2S)+NH(X~3∑~-,v = 0,j = 0)→ N(~4S)+H_2

The quasi-classical trajectory(QCT) is calculated to study the stereodynamics properties of the title reaction H(2S)+NH(X3∑-) →N(4S)+H2 on the ground state 4A' potential energy surface(PES) constructed by Zhai and Han [2011 J.Chem.Phys.135 104314].The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results.The effects of the collision energy on the k-k' distribution and the product polarization of H2 are studied in detail.It is found that the scattering direction of the product is strongly dependent on the collision energy.With the increase in the collision energy,the scattering directions of the products change from backward scattering to forward scattering.The distribution of P(θr) is strongly dependent on the collision energy below the lower collision energy(about 11.53 kcal/mol).In addition,the P(φr) distribution dramatically changes as the collision energy increases.The calculated QCT results indicate that the collision energy plays an important role in determining the stereodynamics of the title reaction.     

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.     

An Empirical Formula Approach to Total Cross Sections for Electron Scattering on Polyatomic Molecules

Considering the real experimental process of e-molecule scattering a new empirical formula has been developed to calculate the total cross sections （TOSs） for electron scattering on polyatomic molecules （CH4, C2H2, CH3OH and CH3F）. The present results are compared with other available theoretical results and experimental data. The new formula incorporates an energy factor f（E） to represent the elastic and inelastic changing process during experiments. It depends on no adjustable parameters and has also extended the validity of the empirical approaches to lower energy range further.     

Fully differential cross sections for C6+ single ionization of helium

The three-Coulomb-wave(3C) model is applied to study the single ionization of helium by 2 MeV/amu C6+ impact.Fully differential cross sections(FDCS) are calculated in the scattering plane and the results are compared with experimental data and other theoretical predictions.It is shown that the 3C results of the recoil peak are in very good agreement with experimental observations,and variation of the position of the binary peak with increasing momentum transfer also conforms better to the experimental results.Furthermore,the contributions of different scattering amplitudes are discussed.It turns out that the cross sections are strongly influenced by the interference of these amplitudes.     

Energy Spectrum,g Factors,Strain-Induced Level-Splittings and R-Line Thermal Shift of MgO：V^2＋＋

Traditional ligand-field theory has to be improved by taking into account both pure electronic contribution and electron-phonon interaction one （including lattice-vibrational relaxation energy）. By means of improved ligand-field theory, the R line, t^322T1 and t^322T2 lines, t^22（^3T1）e^4T2, t^22（^3T1）e^4T1 and t2e^2（^4A2）4T1 bands, g factors of t^32 ^4A2 and t32E, four strain-induced level-splittings and R-line thermal shift of MgO：V^2＋ have been calculated. The results are in very good agreement with the experimental data. It is found that for MgO：V^2＋, the contributions due to electronphonon interaction （EPI） come from the first-order term; the contributions from the second-order and higher terms are insignificant. In thermal shift of R line of MgO：V^2＋, the temperature-dependent contribution due to EPI is dominant. The results obtained in this work may be used in theoretical calculations of other effects of EPI.     

Hole Spin Relaxation in an Ultrathin InAs Monolayer

We investigate the spin relaxation time of holes in an ultrathin neutral InAs monolayer （1.5 ML） and compare with that of electrons, using polarization-dependent time-resolved photoluminescence （TRPL） experiments. With excitation energies above the GaAs gap, we observe a rather slow relaxation of holes （τ1h = 196± 17 ps） that is in the magnitude similar to electrons （t1e= 354 ± 32 ps） in this ultrathin sample. The results are in good agreement with earlier theoretical prediction, and the phonon scattering due to spin-orbit coupling is realized to play a dominant role in the carrier spin kinetics.     

Monte Carlo generator photon jets used for luminosity at e+e－ colliders

A Monte-Carlo Generator Photon Jets （MCGPJ） to simulate Bhabha scattering as well as production of two charged muons and two photons events is discussed. The theoretical precision of the cross sections with radiative corrections （RC） is estimated to be smaller than 0.2%. The Next Leading Order （NLO） radiative corrections proportional to α are treated exactly, whereas the all logarithmically enhanced contributions, related to photon jets emitted in the collinear region, are taken into account in frame of the Structure Function approach. Numerous tests of the MCGPJ as well as a detailed comparison with other MC generators are presented.