啁啾脉冲对氢分子离子解离动力学的影响北大核心CSCD

本文通过数值求解一维含时薛定谔方程,理论研究了超短啁啾脉冲(5fs,790nm)对处于低振动态氢分子离子解离动力学的影响.研究过程中有效利用流算符的方法得到不同激光强度下的解离几率及核波包密度分布.结果表明:低强度的啁啾脉冲可显著增强低振动态氢分子离子的解离过程,使解离过程提前发生并在较短的时间内获得较多的解离产物,并给出相应的理论解释.     

H$lt;sub$gt;2$lt;/sub$gt;$lt;sup$gt;+$lt;/sup$gt;在强激光场中的解离及其量子调控的理论研究

利用非波恩-奥本海默近似的三维含时量子波包法,理论研究了氢分子离子在强激光场中的解离动力学.通过分析H₂⁺在不同的初始振动态（ν=0–9）和激光场强度下的解离核动能谱,得到了H₂⁺的光解离机理及其随激光场的变化规律.研究结果表明：当激光场的强度I₁=5.0×10¹³ W/cm²时,分子的解离来源于高振动态ν=5–9,其解离机理主要是通过键软化、键硬化和阈下解离过程.当激光场的强度I₂=1.0×10¹⁴ W/cm² 时,H₂⁺在低振动态ν=3–4上的阈上解离起主导作用,而高振动态的键软化、键硬化和阈下解离所占的比重明显地下降了.研究结果为后续的量子调控的实验研究提供了科学的理论预测和指导. 关键词： 光解离 氢分子离子 含时波包法 核动能谱     

氢分子离子库仑爆炸中核动力学的理论研究

在非Born-Oppenheimer近似条件下, 通过数值求解一维含时薛定谔方程, 理论模拟了氢分子离子处于不同初始核振动态的库仑爆炸核动能释放谱并探究了氢分子离子发生库仑爆炸时的核动力学. 数值结果表明: 初始核振动态的选取在很大程度上影响着氢分子离子发生库仑爆炸时的核动力学,且高低振动态的选取分别对其核动力学的影响呈现出相反的变化趋势.     

氢分子离子库仑爆炸中核动力学的理论研究

在非Born-Oppenheimer近似条件下,通过数值求解一维含时薛定谔方程,理论模拟了氢分子离子处于不同初始核振动态的库仑爆炸核动能释放谱并探究了氢分子离子发生库仑爆炸时的核动力学.数值结果表明:初始核振动态的选取在很大程度上影响着氢分子离子发生库仑爆炸时的核动力学,且高低振动态的选取分别对其核动力学的影响呈现出相反的变化趋势.     

H_2~+在强激光场中的解离及其量子调控的理论研究

利用非波恩-奥本海默近似的三维含时量子波包法,理论研究了氢分子离子在强激光场中的解离动力学.通过分析H+2在不同的初始振动态(ν=0—9)和激光场强度下的解离核动能谱,得到了H+2的光解离机理及其随激光场的变化规律.研究结果表明:当激光场的强度I1=5.0×1013W/cm2时,分子的解离来源于高振动态ν=5—9,其解离机理主要是通过键软化、键硬化和阈下解离过程.当激光场的强度I2=1.0×1014W/cm2时,H+2在低振动态ν=3—4上的阈上解离起主导作用,而高振动态的键软化、键硬化和阈下解离所占的比重明显地下降了.研究结果为后续的量子调控的实验研究提供了科学的理论预测和指导.     

初始振动态对氢分子离子电离通道的影响

通过数值求解非Born-Oppenheimer(BO)近似条件下的一维含时薛定谔方程,理论模拟了H+2在不同核初始振动态条件下(v=0到v=7)的库仑爆炸核初始动能释放谱.模拟结果表明:强激光场中氢分子离子的电离通道主要包括直接多光子电离、电荷共振增强电离及有中间过程的电荷共振增强电离,并且可以通过选取不同的初始振动态实现对氢分子离子电离通道的控制.     

双色激光场中1维共线氢分子离子的经典动力学研究

 运用经典理论方法,并采用辛算法数值求解了双色激光场作用下1维共线氢分子离子(H₂⁺)的哈密顿正则方程,得到了氢分子离子在激光场下的经典轨迹。计算了单色场和双色场下氢分子离子(H₂⁺)的存活几率、电离几率、解离几率、库仑爆炸几率随时间的演化,分析了双色场的相位、强度、强度比及倍频的变化对氢分子离子动力学行为的影响,并给出了相应的物理解释。     

啁啾激光场中氢分子离子电离过程的理论研究

本文在非玻恩-奥本海默(Non Born-Oppenheimer)近似条件下,通过数值求解一维含时薛定谔方程,探究了氢分子离子体系在超短啁啾激光条件下的电离过程.数值结果表明:有效选取啁啾参数可显著增强氢分子离子的电离过程,并且激光强度越大,电离过程对啁啾参数越敏感.结合不同强度下平均核间距及电子波包密度随时间的变化,分别从核与电子运动的角度,有效的解释了啁啾脉冲对氢分子离子电离过程的影响.     

初始振动态对氢分子离子电离通道的影响

通过数值求解非Born-Oppenheimer近似条件下的一维含时薛定谔方程,理论模拟了H2+在不同核初始振动态条件下(=0到=7)的库仑爆炸核初始动能释放谱。模拟结果表明：强激光场中氢分子离子的电离通道主要包括直接多光子电离、电荷共振增强电离及有中间过程的电荷共振增强电离,并且可以通过选取不同的初始振动态实现对氢分子离子电离通道的控制。     

初始振动态对氢分子离子电离通道的影响

通过数值求解非Born-Oppenheimer近似条件下的一维含时薛定谔方程,理论模拟了H2+在不同核初始振动态条件下(=0到=7)的库仑爆炸核初始动能释放谱。模拟结果表明：强激光场中氢分子离子的电离通道主要包括直接多光子电离、电荷共振增强电离及有中间过程的电荷共振增强电离,并且可以通过选取不同的初始振动态实现对氢分子离子电离通道的控制。     

Effects of the Chirped Pulse on Dissociation and Ionization Processes for Hydrogen Molecular Ions at Low Vibrational States

The influence of a chirped laser pulse (5- fs, 800- nm) on dissociation and ionization processes for hydrogen molecular ions at low vibrational levels with different intensities has been discussed by numerically solving the one-dimensional time-dependent Schrödinger equation. By employing the “virtual detector” method, the probabilities and kinetic- energy- release spectra of dissociation and Coulomb explosion channels have been calculated. The results indicate that both the dissociation and ionization processes could be enhanced with proper chirp parameters; additionally, the dissociation process occurring at an early time in the chirped laser field is more sensitive to chirp parameters at low intensity due to the enhancement of the bond softening channel. The corresponding theoretical explanation is also provided.     

强场中初始振动态对H2+解离过程的影响

本文通过数值求解非玻恩-奥本海默近似下的一维含时薛定谔方程模拟了强场中初始振动态对H_2~+解离过程的影响.结果表明:不同初始振动态H_2~+的对应的核动能谱结构不同.低振动态时解离过程主要由阈上解离通道贡献,振动态提高时会增加一个键的软化通道.     

Effect of Temperature on Polaron Stability in a One-Dimensional Organic Lattice

Effect of temperature on the polaron stability in a one-dimensional organic lattice is investigated within the Su-Schrieffer-Heeger model. The temperature effect is simulated by introducing random forces to the equation of the lattice motion. It is found that the localized polaron state becomes delocalized even at low temperatures. The time of polaron keeping localized depends on the magnitude of temperatures. By taking into account the thermal effect, we find that the dissociation field is weaker as compared with earlier works.     

Particle simulation of radio-frequency plasma discharges of methanefor carbon film deposition

Particle-in-cell/Monte Carlo (PIC/MC) simulations of capacitively coupled radio-frequency (RF) glow discharges were carried out for low pressure CH₄ plasmas. The present computational scheme includes the motions and collisions of both neutral and charged particles. The CH₄ plasma is modeled by combining a one-dimensional PIC/MC method with a polyatomic particle collision scheme. The model considers the motions of CH₄, CH₄⁺, CH₃, C₂H₅, H₂, H, and electrons. Space and time dependent results show ionization rate is high at the sheath region. The dissociation rate of CH₄ is found to be high at the sheath as well as in the plasma bulk. Deposition rate of carbon film is calculated by sampling impinging particles at at the powered electrode. The calculations show that neutral radicals are the major depositing species for the cases studied. Ion energy impinging to the electrode was found to be strongly dependent on the “imposed” dc bias (as opposed to self-bias) voltage for a given RF voltage. Deposition rate was found to be almost independent of the “imposed” dc bias voltage as the RF voltage remained constant     

Dissociative adsorption of N2 on W(1 1 0): Theoretical study of the dependence on the incidence angle

The dissociative adsorption of N₂ on W(1 1 0) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (E_i < 400 meV) and low incidence angles. The indirect channel includes long-lasting dynamic trapping of the molecule at the surface before dissociation. The dependence of the sticking coefficient on the initial incidence angle is analyzed. The theoretical results compare well with values measured using molecular beam techniques.     

Interactions of water vapor with polycrystalline uranium surfaces

The initial room-temperature interactions of water vapor with polycrystalline bulk annealed uranium surfaces were studied by combined measurements utilizing direct recoil spectrometry (DRS) and X-ray photoelectron spectroscopy (XPS). It was found that the water goes through a complete dissociation into oxidic oxygen and two neutral H atoms throughout the whole exposure range. The process proceeds by two consecutive stages: (i) below about 80% monolayer coverage, the dissociation products chemisorb mainly on the remaining non-reacted metallic surface by a simple Langmuir-type process; (ii) between about 80% and full coverage, three-dimensional oxide islands (that start to form at 50-60% coverage) cover most of the surface and full dissociation continues on top of them. It seems that on top of the oxide the dissociation consists of a two-step process: first partial dissociation into OH⁻ + H⁰, where the neutral hydrogen atom chemisorbs on the oxide and the hydroxyl group migrates into the subsurface region and then undergoes a reductive dissociation at the oxide-metal interface, producing a second hydrogen atom, located beneath the surface.     

Nonuniform time-step Runge–Kutta discontinuous Galerkin method for Computational Aeroacoustics

With many superior features, Runge–Kutta discontinuous Galerkin method (RKDG), which adopts Discontinuous Galerkin method (DG) for space discretization and Runge–Kutta method (RK) for time integration, has been an attractive alternative to the finite difference based high-order Computational Aeroacoustics (CAA) approaches. However, when it comes to complex physical problems, especially the ones involving irregular geometries, the time step size of an explicit RK scheme is limited by the smallest grid size in the computational domain, demanding a high computational cost for obtaining time accurate numerical solutions in CAA. For computational efficiency, high-order RK method with nonuniform time step sizes on nonuniform meshes is developed in this paper. In order to ensure correct communication of solutions on the interfaces of grids with different time step sizes, the values at intermediate-stages of the Runge–Kutta time integration on the elements neighboring such interfaces are coupled with minimal dissipation and dispersion errors. Based upon the general form of an explicit p-stage RK scheme, a linear coupling procedure is proposed, with details on the coefficient matrices and execution steps at common time-levels and intermediate time-levels. Applications of the coupling procedures to Runge–Kutta schemes frequently used in simulation of fluid flow and acoustics are given, including the third-order TVD scheme, and low-storage low dissipation and low dispersion (LDDRK) schemes. In addition, an analysis on the stability of coupling procedures on a nonuniform grid is carried out. For validation, numerical experiments on one-dimensional and two-dimensional problems are presented to illustrate the stability and accuracy of proposed nonuniform time-step RKDG scheme, as well as the computational benefits it brings. Application to a one-dimensional nonlinear problem is also investigated.     

Interactions of water vapor with polycrystalline uranium surfaces - The low temperature regime

The initial interaction of water vapor with polycrystalline uranium surfaces at low temperatures (LT, 200 K), was studied by combined measurements utilizing Direct Recoil Spectrometry (DRS), Auger electron Spectroscopy (AES) and X-ray Photoelectron Spectroscopy (XPS). Three stages of water dissociation and adsorption can be observed: Stage (1) 0-0.6 oxygen monolayer coverage: full (H₂O → O + 2H) dissociation is dominant, coexisting with partial dissociation (H₂O → OH + H). In contrast to room temperature, where the adsorption is of a Langmuir type, in the present low temperature case it is a precursor-state type - the oxygen accumulation is linear, indicating that a constant fraction of the water molecules impinging on the surface diffuses to a dissociation and adsorption site. Only minor oxidation of the uranium occurs. Stage (2) 0.6-full oxygen coverage: only partial dissociation occurs. Still only minor oxidation of uranium takes place. Stage (3) buildup of a second hydroxyl layer, concurrent with slow continuous oxidation of uranium. Subsequent heating of the sample after the described exposure was accompanied by additional continuous oxidation. Above ∼230 K, the main process seems to be OH decomposition and desorption. A comparison is made to the dissociation and adsorption processes at room temperature.     

Photoneutron Reactions on $${}^{\mathbf{129}}$$ Xe Nuclei and Their Electromagnetic Dissociation in Colliders

The electromagnetic dissociation of ultrarelativistic nuclei has a substantial impact on the lifetime of beams in the Relativistic Heavy Ion Collider (RHIC) and Large Hadron Collider (LHC), and secondary nuclei produced upon this dissociation may have an adverse effect on collider components. At the same time, the detection of neutrons originating from the electromagnetic dissociation process makes it possible to monitor the luminosity of colliders. In order to calculate the total and partial cross sections for the electromagnetic dissociation process by the Weizsäcker–Williams method, one needs reliable photonuclear reaction models preliminarily tested via a comparison of the results that they produce with available experimental data. Since the commissioning of the LHC, attention has been given primarily to $${}^{208}$$Pb–$${}^{208}$$Pb collisions. A run involving $${}^{129}$$Xe nuclei was also performed. In contrast to the case of $${}^{208}$$Pb nuclei, for which the photonuclear reaction and electromagnetic dissociation cross sections have been measured at various laboratories, there are no data for $${}^{129}$$Xe. By employing the experimental–theoretical method, the ($$\gamma,1n$$), ($$\gamma,2n$$), ($$\gamma,3n$$), and ($$\gamma$$, abs) cross sections for the $${}^{129}$$Xe nucleus are evaluated on the basis of available data for the neighboring nucleus of $${}^{127}$$I and the combined photonuclear reaction model (CPNRM). It is found that the results of CPNRM calculations performed for $${}^{129}$$Xe at photon energies up to 40 MeV by employing the TENDL-2017 library compiled by means of the TALYS code are close to one another and are in fairly good agreement with data obtained at the Saclay laboratory for $${}^{127}$$I. These new evaluated data, the TENDL-2017 library, and approximations of the total photoabsorption cross sections above the pion production threshold are used to calculate the electromagnetic dissociation cross section for $${}^{129}$$Xe at the LHC and at the FCC-hh collider being designed. The results of these calculations are compared with their counterparts obtained on the basis of the RELDIS model.