Two-colour coherent control of multiphoton ionization： a comparison between long-range and short-range potential model atoms

Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range （Coulomb-like） and short-range （with no excited bound states） potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.

DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋＋G（d, p） basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311＋＋G（d, p） level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311＋＋（d, p） basis set, respectively.

Fragmentation Behavior and Ionization Potentials of Lead Clusters Pb_n(n≤30)

The properties of Pbn（n=2―30） clusters including binding energies,second differences in energy,and HOMO-LUMO gaps,especially fragmentation energies and ionization potentials,have been studied by ab initio calculation.The main fragmentation products of Pbn＋ are shown to be Pb＋Pbn-1＋ for n≤14 and two small cluster fragments for larger ones with n14.The Pb13＋ appears frequently as the products in the fragmentations of large clusters.Also,the calculated ionization potentials of the clusters are consistent with the experiment data.

Ionization Potentials and Quantum Defects of 1s^2np^2p Rydberg States of Lithium Atom

Abstract In this work, ionization potentials and quantum effects of ls^2 np^2 P Rydberg states of lithium are calculated based on the calibrated quantum defect function. Energy levels and quantum defects for ls^2np^2P bound states and their adjacent continuum states are calculated with the R-matrix theory, and then the quantum defect function of the ls^2np （n ≥ 7） channel is obtained, which varies smoothly with the energy based on the quantum defect theory. The accurate quantum defect of the ls^2 7p^2P state derived from the experimental data is used to calibrate the original quantum defect function. The new function is used to calculate ionization potentials and quantum effects of ls^2np ^2P （n ≥ 7） Rydberg states. Present calculations are in agreement with recent experimental data in whole.

Systematical Study on Ground-State Ionization Potentials for Boron and Carbon Isoelectronic Sequences with Z=6-42

The multi-configuration Dirac-Fock method is used in this work to calculate ground-state ionization potentials of Boron and Carbon isoelectronic sequences from Z = 6 to Z=42. And the contribution of relativistic corrections, nuclear volume effect, Breit and QED effects to tile results is discussed in the calculation. The results are compared with the scanty existing theoretical and experimental data in the literature and good agreements are achieved. Then analytical expressions of lonization potential along Boron and Carbon isoelectronic sequences are obtained.

Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40)

Al2-Al40 clusters were studied by means of the all-electron DFT method. The properties of the aluminum clusters including binding energy, the second difference in energy, HOMO-LUMO gap, especially fragmentation energies and ionization potentials, were analyzed. The main products from the dissociations of aluminum cluster ions are shown to be Al ＋ Al^＋n-1 for the larger clusters, and Al^＋ ＋Aln-1 for the smaller ones. And, the calculated ionization potentials are consistent with the experiment data.

Investigation on the influence of atomic potentials on the above threshold ionization

We systematically investigate the influence of atomic potentials on the above-threshold ionization （ATI） spectra in one-dimensional （1D） cases and compare them with the three-dimensional （3D） case by numerically solving the time-dependent Schrrdinger equation. It is found that the direct ionization plateau and the rescattering plateau of the ATI spectrum in the 3D case can be well reproduced by the 1D ATI spectra calculated from the supersolid-core potential and the soft-core potential, respectively. By analyzing the factors that affect the yield of the ATI spectrum, we propose a modified-potential with which we can reproduce the overall 3D ATI spectrum. In addition, the influence of the incident laser intensities and frequencies on the ATI spectra calculated from the proposed modified potential is studied.

PSEUDO πIONIZATION POTENTIALS OF H-(CH_2)_n-X

By means of the energy level formula E(p)=α+2βcos(pπ/(n+t+1)). the pseudo π ionization potentials of H-(CH_2)_n-X (X=H, F, Cl, Br, I, OH, and SH) are identified by optimizing linear regression analysis, from which α=13.54±0.50eV and β=1.75±0.13eV are obtained.

Ionization Potentials and Electron Affinities of Cu_n Atomic Clusters

Ionization potentials and electron affinities of Cux (n = 2-7) atomic clusters with the optimal geom etries have been calculated by use of SC F-Xa-SW method and Slater's transition state theory. Theo retical calcuIations show that the ionization potentiaIs and electron affinities of Cu. (n = 2-7) atom ic clusters have a sharp even / odd alternation with increasing their sizes, which are related to the electronic structure of Cun atomic clusters. The theoretical results are consistent with the related ex perimental ones.

Evidence of potential change in nonsequential double ionization

Recently,the quantitative rescattering model(QRS)for nonsequential double ionization(NSDI)is modified by taking into account the potential change(PC)due to the presence of electric field at the time of recollision.Using the improved QRS model,we simulate the longitudinal momentum distributions of doubly charged ions He2+by projecting the correlated two-electron momentum distributions for NSDI of He onto the main diagonal.The obtained results are compared directly with the experimental data at different intensities.It is found that when the PC is considered,the width of momentum distributions reduces and the agreement between theory and experiment is improved.

Further Investigation on the Correlation between Ionization Potential and Superconductivity of Oxides

The relations of oxygen content, critical temperature TC and mean ionization potential < U0> of superconducting oxides are reported. We found that in oxides oxygen is the major element which governs their < U0> te values and thus oxygen content plays an jmportant role in their superconducting properties. As for Y(123)- and T1-systems oxygenation may improve their TC values, but for Biand Hg-systems oxygenation process is not so important. In Y(123), as the oxygen content increase results in the increase of TC upon < U0>to, while the substitution of Ba2+ by Sr2+ causes the decrease of TC upon < U0 >. These results may provide some clues about the superconductivity of oxides and support further that < Uo > is really a good criterion for oxide superconductivity. Two kinds of possible superconducting oxides are predicted in this paper according to the mean ionization potential criterion.

Effect of Magnetic Field on the Ionization Potential of the Atoms and Ions

The authors found the effect of magnetic field on the ionization of atoms and ions and shown that the magnetic field affected the rate of ionization and electron emission at angle of 60°, 120°, 240° and 300°. It is shown that the calculation must take into account the ionization potential of the magnetic field.

THE ELECTRONIC STRUCTURE AND THE IONIZATION POTENTIALS OF Ag_n AND Au_n(n=2,3,4)

The electronic structure of Ag_n and Au_n(n=2,3,4) calculated by DV—X_α method, are different each other, and the ionization potentials of Ag_n and Au_n as a function of cluster size n exhibit an interesting 'saw—tooth' behavior. The interactions between atom Ag—Ag and Au —Au in Ag_2, Au_2 for different bond length are analyzed. The DOS of the orbitals shows those interactions directly.

Photoelectron angular distributions of H ionization in low energy regime:Comparison between different potentials

We theoretically investigate the low energy part of the photoelectron spectra in the tunneling ionization regime by numerically solving the time-dependent Schrdinger equation for different atomic potentials at various wavelengths.We find that the shift of the first above-threshold ionization（ATI） peak is closely related to the interferences between electron wave packets,which are controlled by the laser field and largely independent of the potential.By gradually changing the short-range potential to the long-range Coulomb potential,we show that the long-range potential＇s effect is mainly to focus the electrons along the laser＇s polarization and to generate the spider structure by enhancing the rescattering process with the parent ion.In addition,we find that the intermediate transitions and the Rydberg states have important influences on the number and the shape of the lobes near the threshold.

4-5 Measurement of the First Ionization Potential of 87Rb

The Ionization Potential (IP) is qualitatively de ned as the amount of energy to remove the most loosely bound electron of an isolated gaseous atom to form a cation, or the released energy of moving a single electron from in nity to the surface of a cation. So the IP value is related to the electronic structure and is one of the fundamental parameters of the atom. We introduced a new experimental method to measure the Rydberg state energy levels of 87Rb atom and got its rst ionization potential to be 33 690.946(7) cm??1.

HiPIMS制备TiB_(2)、TiBN涂层及其等离子体性质

高功率脉冲磁控溅射(HiPIMS)沉积制备TiB_(x)时,涂层化学计量比x随HiPIMS脉冲宽度的减小而降低。采用原位等离子体质谱仪研究TiB_(x)涂层的沉积等离子体性质,采用弹性反冲探测分析技术测量涂层元素组成,采用X射线衍射分析涂层相结构,采用X射线光电子能谱研究涂层键价结构,通过纳米压痕仪测试涂层力学性能。结果表明,减小HiPIMS脉冲宽度后出现气体稀释效应,加之Ti的一次离化能低于B,即Ti优先B发生离化,导致Ti^(+)/B^(+)离子束流比增大,从而降低TiB_(x)涂层化学计量比x,揭示了TiB_(x)涂层化学计量比演变机制。此外,在短HiPIMS脉冲宽度溅射TiB_(2)靶材条件下,引入N_(2)气体,当N_(2)流量为10 mL/min、HiPIMS脉冲宽度为30μs时,成功制备出具有纳米晶TiN、TiB_(2)复合结构特征的新型TiBN涂层,此TiBN涂层硬度及弹性模量分别为37.5 GPa、300 GPa,为具有优异力学性能纳米复合涂层的设计制备提供实验和理论指导。

庐枞盆地叶家湾地区地球物理特征及找矿潜力分析

近年来在黄屯硫铁矿西侧新发现的金、铜矿体以及在西湾三叠系基底地层中发现的大型铅锌矿床开拓了叶家湾地区新的找矿思路。结合该地区成矿地质条件,通过开展激电中梯扫面和激电测深工作,共圈定3个低阻高极化异常区,并进行找矿潜力分析。研究表明YC-1为寻找金铜矿有利靶区,YC-2为寻找西湾式铅锌矿有利靶区。

碰撞激活诱导的双势阱势能面可以实现9-甲基-8-氧鸟嘌呤-9-甲基腺嘌呤碱基对阳离子自由基的质子转移

8-氧鸟嘌呤(OG)是最常见的核碱基氧化损伤,它在复制过程中可以用Hoogsteen的模式与腺嘌呤(A)错误配对.0G.A碱基对不仅可以诱发G·C→T·A的颠换突变,而且由于OG的电离势和氧化电位低于天然DNA碱基更容易受到电离辐射和单电子氧化的影响,本文报道了[9MOG·9MA]^(·+)碱華对阳离子自由基的形成.和碰撞诱导解离,该碱基对利用9-甲基8-氧鸟嘌呤(9MOG)和9-甲基腺嘌呤(9MA)模拟相对应的核苷酸.实验通过电喷雾产生Cu(Ⅱ)碱基复合物继之以氧化分离产生[9MOG·9MA]^(·+),并使用导向离子束串级质谱仪检测[9MOG·9MA]^(·+)的碰撞诱导解离、通过测量在不同碰撞能量下的解离产物和反应截面,可以得出[9MOG-H]+[9MA+H]^(+)(主要解离通道)和9MOG^(·+)+9MA(次要通道)的0 K解离阈能分别为1.8和1.65 eV.使用密度泛函理论对[9MOG·9MA]^(·+)的结构计算发现其所有重要构象都发生了质子转移生成[9MOG-H]^(·)·[9MA+H]^(+).另一方面,9MOG^(·+)+9MA的解离通道却需要9MOG^(·+)9MA作为中间体.看似矛盾的结果可以用碰撞活化后反应势能面上出现的双重势阱和由此触发的激发态质子转移平衡([9MOG-H]^(·)·[9MA+H]^(+))^(*)→←(9MOG6(·+)·9MA)^(*)来解释.本文实验和理论研究揭示了这种生物学上重要的非规范碱基对如何在氧化和电离损伤时发生解离.

量子科学视角下光能、物质运动与电离势能本质探析

借助多种学科知识,深入理解生命现象中的微观过程,可以为未来科学探索提供新的思路和方法。基于此,本文综述光的相干性、电离过程以及生物体中的光能释放,并将量子科学的概念应用于生物学研究。通过葡萄糖的氧化反应,描绘了动物体内光能释放的化学过程,阐述了量子生物学的基本假设,包括宇宙的不连续性、波函数与粒子动力学、不确定性以及量子活动与相对论的关系,以此揭示生命过程中电子的量子跃迁和化合物在生物体中的排列方式。

Analysis of Potential Energy Surface for Butanone Isomerization

The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.