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Experimental and Theoretical Study of the 5s(^2)5p(^3) and 5s(^5)p(^4) Configurations in Sb-like Cerium 类sb铈中5s (^2) 5p (^3)和5s (^5) p (^4)构型的实验与理论研究
Pub Date : 2019-08-02 DOI: 10.26713/JAMCNP.V6I2.1267
A. Wajid, S. Jabeen
In this paper the ground and first excited configurations of Ce VIII have been studied, both experimentally and theoretically. The spectra of cerium have been photographed using a spark source on a normal incident spectrograph, equipped with a grating having the reciprocal dispersion of 1.38 A/mm in the first order. The ground configuration has been established experimentally for the first time. The GRASP2018 package has been used to calculate energy levels, wavelengths and transition rates for the 5s(^2)5p(^3) and 5s(^5)p(^4) configurations. The electron correlation effects, Breit interaction and quantum electrodynamics effects have been considered in the calculation. The experimentally established energy levels have been compared with their theoretical values.
本文从实验和理论两方面研究了ceviii的地态和初激态。在配备一阶倒频1.38 a /mm光栅的法向入射光谱仪上,用火花源拍摄了铈的光谱。首次通过实验建立了地面构型。GRASP2018包已用于计算5s (^2) 5p (^3)和5s (^5) p (^4)配置的能级、波长和跃迁率。计算中考虑了电子相关效应、Breit相互作用和量子电动力学效应。实验建立的能级与理论值进行了比较。
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引用次数: 0
Photoionization of Ne Atom Ions in the Framework of the Modified Atomic Orbital Theory 修正原子轨道理论框架下Ne原子离子的光离
Pub Date : 2019-08-02 DOI: 10.26713/JAMCNP.V6I2.1251
I. Sakho
We report accurate resonance energies and width of the 1s2s({}^{2})p({}^{6}) n p ({}^{1})P({}^{1}) and 1s({}^{2})2s2p({}^{6}) n p ({}^{1})P({}_{1}) series of Ne neutral atom. Calculations are performed in the framework of the Modified atomic orbital theory (MAOT). Excellent agreements is obtained with high synchrotron radiation measurements of Schulz et al . [ Phys. Rev. A 54 , 3095 (1996)] and of Muller et al . [ Astrophys. J. 836 , 166 (2017)]. The high lying accurate resonance energies tabulated may be benchmarked data for interpreting spectra lines of Ne neutral atom from astrophysical objects.
我们报道了Ne中性原子系列的精确共振能量和宽度,分别为1s ({}^{2}) p ({}^{6}) n p ({}^{1}) p ({}^{1})和1s ({}^{2}) 2s2p ({}^{6}) n p ({}^{1}) p ({}_{1})。计算是在修正原子轨道理论(MAOT)框架下进行的。与舒尔茨等人的高同步辐射测量结果非常吻合。[物理][j]和Muller等人。天体物理学。[j].农业科学,2016,32(1)。所制表的高精度共振能可作为解释天体天体中Ne中性原子谱线的基准数据。
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引用次数: 1
Non-Equilibrium Plasma Jet at Atmospheric Pressure Powered by Tesla Coil 由特斯拉线圈驱动的非平衡大气压等离子体射流
Pub Date : 2019-05-25 DOI: 10.26713/JAMCNP.V6I1.1225
G. Elaragi
The aim of this work presents the characterization of a plasma jet powered by Tesla coil. Tesla coil can be used for generation cold plasma from Dielectric Barrier Discharge (DBD). Tesla coil has been designed and constructed at Egyptian Atomic Energy Authority for multipurpose. The electrical characteristic of non-equilibrium plasma jet using rare gases (argon and helium) at atmospheric pressure has been studied. An atmospheric-pressure cold plasma jet generated by Tesla coil in a single-electrode configuration is characterized based on optical and electrical measurements.
本工作的目的是介绍由特斯拉线圈供电的等离子体射流的特性。特斯拉线圈可用于介质阻挡放电(DBD)产生冷等离子体。特斯拉线圈是由埃及原子能机构设计和制造的多用途线圈。本文研究了常压下稀有气体(氩气和氦气)非平衡等离子体射流的电特性。基于光学和电学测量,对单电极结构下由特斯拉线圈产生的常压冷等离子体射流进行了表征。
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引用次数: 1
Ab Initio Prediction of Stable Crystal Structure of Procarbazine Molecule 丙卡嗪分子稳定晶体结构的从头算预测
Pub Date : 2019-05-25 DOI: 10.26713/JAMCNP.V6I1.1114
R. Meenashi, P. Jayalakshmi, B. Jothi, K. Selvaraju, A. D. Stephen
The crystal structure of procarbazine molecule was predicted using first principles of quantum mechanics. The gas phase optimization was carried out by density functional theory and the resulted geometric coordinates were utilized for the search of hypothetical packings which reveals the possible stable conformers under a repulsion alone potential field with minimum cell volume. The thermodynamically favor structure was resulted from the lattice energy minimization of these hypothetical structures from the using the repulsion-dispersion potential field. The stability of global minimum structure was confirmed from the hydrogen bond interactions and second derivative properties.
利用量子力学第一原理预测了丙卡嗪分子的晶体结构。利用密度泛函理论进行气相优化,并利用得到的几何坐标寻找假设的填料,从而揭示了在排斥力势场下可能的稳定构象。利用斥力-色散势场对这些假设结构的晶格能量进行最小化,从而得到了热力学上有利的结构。从氢键相互作用和二阶导数性质证实了整体最小结构的稳定性。
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引用次数: 1
Exploring the Structure, Electron Density and HOMO-LUMO Studies of Tetrathiafulvalene (TTF) as Organic Superconductors: A DFT and AIM Analysis 有机超导体TTF的结构、电子密度和HOMO-LUMO研究:DFT和AIM分析
Pub Date : 2019-05-25 DOI: 10.26713/JAMCNP.V6I1.1196
P. Gnanamozhi, V. Pandiyan, P. Srinivasan, A. D. Stephen
The Structure, Electron density and HOMO-LUMO analysis of TTF molecule was carefully evaluated by ab initio  (HF) and density functional theory (B3LYP) calculations. The optimized (HF/6-311G** and B3LYP/6-311G**, B3LYP/auf-cc-PVDZ) geometric parameters are in excellent agreement with the similar type experimental data. For both levels of calculation, the low charge accumulation have C(-)S and C(equiv)N bonds, at the bond critical point, which gives that the bond charges are highly depleted compared with all other bonds in the molecule. Further, AIM theory shows the difference of charge distribution in all bonds. The molecular conductivity (HOMO-LUMO gap) properties are solely related to the ESP of the entire system. The ionization potential gives the very good information of conductivity. These observations give an insight on this kind of super conducting material, which are useful to design navel electronic devices.
通过从头算(HF)和密度泛函理论(B3LYP)计算,对TTF分子的结构、电子密度和HOMO-LUMO分析进行了仔细的评价。优化后的(HF/6-311G**、B3LYP/6-311G**、B3LYP/auf-cc-PVDZ)几何参数与同类实验数据吻合良好。对于这两种计算水平,在键临界点处,低电荷积累有C (-) S和C (equiv) N键,这使得与分子中所有其他键相比,键电荷被高度耗尽。进一步,AIM理论显示了各键间电荷分布的差异。分子电导率(HOMO-LUMO间隙)性质仅与整个体系的ESP有关。电离势给出了电导率的很好的信息。这些观察结果为这种超导材料的设计提供了新的思路,为脐带电子器件的设计提供了新的思路。
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引用次数: 4
Molecular Polarizability Studies on Some Cyano-Biphenyl Series Liquid Crystals by Theoretical and Experimental Approach 一些氰基联苯系液晶分子极化率的理论与实验研究
Pub Date : 2019-05-25 DOI: 10.26713/JAMCNP.V6I1.1234
R. Banu, C. M. Subhan, K. Fakruddin
The transition temperatures of Cyano-biphenyl liquid crystalline compounds, (12.CB, 7O.CB and 5O.CB) are recorded by using Differential scanning calorimeter. The transition temperatures are used to estimate molecular polarizability by theoretical approaches, i.e., by Lippincott-delta function technique and molecular vibration technique. The density and refractive indices are measured by using specially designed Pyknometer and indigenously developed spectrometer coupled with small angled prism. The molecular polarizabilities are assessed by Vuks and Neugebauer methods using experimentally obtained refractive indices and density data. The results obtained by the current techniques and their limitations are discussed.
氰基联苯液晶化合物的转变温度,(12)。CB 7 o。用差示扫描量热计记录CB和50 .CB。通过理论方法,即Lippincott-delta函数技术和分子振动技术,利用转变温度来估计分子极化率。用专门设计的测光计和自行研制的分光计配合小角度棱镜测量了密度和折射率。利用实验得到的折射率和密度数据,用Vuks和Neugebauer方法评估了分子的极化率。讨论了现有技术所获得的结果及其局限性。
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引用次数: 0
Photoionization of (Rb^{2+}) Ions Using the Screening Constant by Unit Nuclear Charge Formalism 利用单位核电荷形式的筛选常数进行(Rb^{2+})离子的光离
Pub Date : 2019-05-25 DOI: 10.26713/JAMCNP.V6I1.1241
I. Sakho
We report in this paper Photoionization data of the Rb({}^{2+}) ions. Rydberg series of resonances due to (4prightarrow nd) transitions from the ({}^{2})P({}^circ_{3/2}) ground state and the ({}^{2})P({}^circ_{1/2}) metastable state of Rb({}^{2+}) converging to the (4s^24p^4) ((^1D_2)) series limit in Rb({}^{3+}) are considered. Calculations are performed in the framework of the Screening Constant by Unit Nuclear Charge (SCUNC) formalism and accurate data are tabulated up to (n=40). It is shown that the SCUNC analytical formulas reproduce with an excellent precision, recent ALS measurements of Macaluso et al. [ J. Phys. B: At. Mol. Opt. Phys. 50 (2017)]. New data are tabulated for (n = 25)-(40).
本文报道了Rb的光离数据({}^{2+}) 离子。里德堡系列共振由于 (4prightarrow nd) 从 ({}^{2})p({}^circ_{3/2}) 基态和 ({}^{2})p({}^circ_{1/2}) Rb的亚稳态({}^{2+}) 收敛到 (4s^24p^4) ((^1D_2)) Rb级数极限({}^{3+}) 都被考虑过。在单位核电荷筛选常数(SCUNC)的形式框架下进行计算,并将精确的数据制成表格 (n=40). 结果表明,SCUNC分析公式可以很好地再现Macaluso等人最近的ALS测量结果[J. Phys。]B:是的。分子光学物理,50 (2017)[j]。新数据被制成表格 (n = 25)-(40).
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引用次数: 0
Electron and Positron Impact Ionization Cross Sections of O and Hg Atoms O和Hg原子的电子和正电子碰撞电离截面
Pub Date : 2018-12-30 DOI: 10.26713/JAMCNP.V5I3.1211
Manish Pindariya, A. S. Chaudhari, Foram Joshi, K. N. Joshipura, H. Kothari
Total ionization crosssections for O and Hg atoms have been calculated for electron and positron impact scattering. A quantum mechanical formulation originating from complex atomic spherical potential is adapted in the scattering calculations on two targets. Then we obtain total ionization cross sections and cumulative total excitation cross sections by applying variant CSP-ic method. Our calculated results are presented for impact energy starting from the first threshold of ionization and going up to about 2000 electron volts (eV). For positron-atom scattering, our total inelastic cross sections include positronium formation together with ionization and excitation channels. Because of Ps formation channel it is difficult to separate our ionization cross sections from the total inelastic cross sections. An approximate method has been applied in this regard. Electron impact studies on Hg atom are scarce in literature. Similarly positron impact ionization in relation to electronic ionization discussed presently has not been highlighted much.
计算了O和Hg原子在电子和正电子碰撞散射下的总电离截面。从复杂原子球势出发的量子力学公式适用于两个目标的散射计算。然后用变式CSP-ic法得到总电离截面和累积总激发截面。我们给出了从第一个电离阈值开始到大约2000电子伏特(eV)的冲击能量的计算结果。对于正电子-原子散射,我们的总非弹性截面包括正电子的形成以及电离和激发通道。由于Ps形成通道的存在,很难将电离截面与总的非弹性截面分开。在这方面采用了一种近似方法。关于汞原子的电子冲击的研究文献很少。同样,目前讨论的正电子碰撞电离与电子电离的关系也没有得到太多的强调。
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引用次数: 2
Negative Ion Binding Energies in Complex Heavy Systems 复杂重体系中的负离子结合能
Pub Date : 2018-12-30 DOI: 10.26713/JAMCNP.V5I3.1135
A. Msezane
We review briefly the recent progress in the determination of accurate and reliable electron affinities (EAs) of complex heavy systems with the view of assessing the reliability of the existing measured and/or calculated EAs of these systems. We demonstrate using slow electron collisions with complex heavy systems a novel and robust approach to the determination of reliable EAs from negative ion formation. From the Regge-pole calculated elastic total cross sections (TCSs), characterized by Ramsauer-Townsend (R-T) minima, shape resonances and dramatically sharp resonances manifesting anionic formation, we extract the anionic binding energies (BEs) for the ground, metastable and excited anionic states formed during the collisions. The ground state anionic BEs located at the absolute values of the R-T minima are identified with the systems’ EAs. Results for various complex heavy systems, including fullerene molecules are compared with available measurements and calculations.
本文简要回顾了近年来在确定复杂重体系电子亲和度方面的研究进展,并对现有的重体系电子亲和度测量和计算结果的可靠性进行了评价。我们证明了使用慢电子碰撞与复杂的重系统一种新的和稳健的方法来确定可靠的ea从负离子形成。从雷格极计算的弹性总截面(TCSs)中,我们提取了碰撞过程中形成的基态、亚稳态和激发态的阴离子结合能(BEs),其特征为Ramsauer-Townsend (R-T)极小值、形状共振和显著的尖锐共振。位于R-T最小值绝对值处的基态阴离子BEs与系统的ea相对应。对包括富勒烯分子在内的各种复杂重体系的结果与现有的测量和计算进行了比较。
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引用次数: 3
Ionization of P Atom, P(_2) and PX (X = H, C, N, O) Molecules by Electron Impact: Theoretical Studies P原子、P (_2)和PX (X = H, C, N, O)分子的电子冲击电离:理论研究
Pub Date : 2018-12-30 DOI: 10.26713/JAMCNP.V5I3.1131
A. S. Chaudhari, Foram Joshi, Manish Pindariya, K. N. Joshipura, P. Bhowmik
Being a biogenic element atomic Phosphorus is one of the significant constituents of the universe [1]. Gulick [2] found a pivotal role of phosphorus in the origin of life. The phosphoruscontaining molecules like PH, PC and PN radicals, have been observed in interstellar gas clouds [3–5] and they are proposed to be present under appropriate conditions. Phosphorous hydrides having numerous applications, are detected in cool stellar atmosphere [6] and circumstellar envelopes. Thus, the present paper addresses the electron impact processes of atomic phosphorus and its diatomic compounds. Ground and metastable states of Atomic P give rise to the probability of presence of metastable state in the atomic beam used for cross section measurement [7]. We have employed the well-known Spherical Complex Optical Potential (SCOP) formalism to calculate total inelastic cross sections. The semi-empirical CSP- ic method is used to extract total ionization cross section (Q_{ion}) from total inelastic cross section [8]. A variant CSP- ic approach is also attempted for these targets.
作为一种生物源元素,原子磷是宇宙的重要成分之一[1]。Gulick[2]发现了磷在生命起源中的关键作用。在星际气体云中已经观察到含磷分子,如PH、PC和PN自由基[3-5],并提出它们在适当的条件下存在。磷氢化物有许多应用,在冷的恒星大气[6]和星周包层中被检测到。因此,本文讨论了原子磷及其双原子化合物的电子冲击过程。原子P的基态和亚稳态导致用于截面测量的原子束中存在亚稳态的概率[7]。我们采用了著名的球面复光势(SCOP)形式来计算总非弹性截面。采用半经验CSP- ic方法从总非弹性截面中提取总电离截面(Q_{ion})[8]。对于这些目标,还尝试了一种变体CSP- ic方法。
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引用次数: 0
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Journal of Atomic, Molecular, Condensate and Nano Physics
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