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Fragmentation of Multiply Charged C10H8 Isomers Produced in keV Range Proton Collision 质子碰撞中多重电荷C10H8异构体的碎片化
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-25 DOI: 10.3390/atoms11110138
Meloottayil V. Vinitha, Pragya Bhatt, Cholakka P. Safvan, Sarita Vig, Umesh R. Kadhane
The dissociation of multiply charged C10H8 isomers produced in fast proton collisions (velocities between 1.41 and 2.4 a.u.) is discussed in terms of their fundamental molecular dynamics, in particular the processes that produce different carbon clusters in such a collision. This aspect is assessed with the help of a multi-hit analysis of daughter ions detected in coincidence with the elimination of H+ and CHn+ (n = 0 to 3). The elimination of H+/C+ is found to be significantly different from CH3+ loss. The loss of CH3+ proceeds through a cascade of momentum-correlated dissociations with the formation of heavy ions such as C9H5+, C9H52+ and C7H3+. The structure of such large fragment ions is predicted with the help of their calculated ground state electronic energies and the multi-hit time-of-flight (ToF) correlation between the second and third hit fragments if detected. Furthermore, we report experimentally the super-dehydrogenation of naphthalene and azulene targets, with evidence of complete dehydrogenation in a single collision.
在快速质子碰撞(速度在1.41和2.4 a.u.之间)中产生的多电荷C10H8异构体的解离,从其基本分子动力学的角度进行了讨论,特别是在这种碰撞中产生不同碳簇的过程。这方面是通过对与H+和CHn+ (n = 0至3)消除一致的子离子的多击分析来评估的。发现H+/C+的消除与CH3+的损失有显著不同。CH3+的损失是通过一系列与动量相关的离解,形成重离子,如C9H5+、C9H52+和C7H3+。利用计算得到的基态电子能量和探测到的第二次和第三次撞击碎片之间的多次撞击飞行时间(ToF)相关性,预测了这类大碎片离子的结构。此外,我们在实验上报道了萘和azulene靶的超脱氢,有证据表明在一次碰撞中完全脱氢。
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引用次数: 0
Electron and Positron Impact Ionization of SF6-nHn(n=0-6); {SCln,SFn-1Cl(n=1-6)} and SF5X(X=CN,CFO) SF6-nHn(n=0-6)的电子与正电子碰撞电离{scn,SFn-1Cl(n=1-6)}和SF5X(X=CN,CFO)
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-21 DOI: 10.3390/atoms11100137
S. Suriyaprasanth, Heechol Choi, Dhanoj Gupta
We have calculated the electron and positron impact ionization of a set of molecules, SF6−nHn(n=0−6), SCln(n=1−6) , SFn−1Cl(n=1−6) and SF5X(X=CN,CFO), for which there are much fewer data in the literature. We have optimized the targets, and their electric polarizability is calculated along with their orbital binding and kinetic energies within the Hartree–Fock approximation that serve as input to the Binary Encounter Bethe (BEB) model for both electron and positron ionization. Most of the targets are investigated for the first time, apart from SF6, for which we compared our data with various experimental and theoretical data, giving us a good comparison.
我们计算了SF6−nHn(n=0−6)、SCln(n=1−6)、SFn−1Cl(n=1−6)和SF5X(X=CN,CFO)等一系列分子的电子和正电子碰撞电离,这些分子在文献中数据少得多。我们对目标进行了优化,并计算了它们的电极化率,以及它们在Hartree-Fock近似下的轨道结合能和动能,作为电子和正电子电离的二进制遭遇Bethe (BEB)模型的输入。大多数目标都是首次研究,除了SF6,我们将我们的数据与各种实验和理论数据进行了比较,给了我们很好的对比。
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引用次数: 0
K-Edge Structure in Shock-Compressed Chlorinated Parylene 冲击压缩氯化聚对二甲苯的k边结构
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-18 DOI: 10.3390/atoms11100135
David Bailie, Steven White, Rachael Irwin, Cormac Hyland, Richard Warwick, Brendan Kettle, Nicole Breslin, Simon N. Bland, David J. Chapman, Stuart P. D. Mangles, Rory A. Baggot, Eleanor R. Tubman, David Riley
We have carried out a series of experiments to measure the Cl K-absorption edge for shock-compressed samples of chlorinated parylene. Colliding shocks allowed us to compress samples up to four times the initial density with temperatures up to 10 eV. Red shifts in the edge of about 10 eV have been measured. We have compared the measured shifts to analytical modelling using the Stewart–Pyatt model and adaptions of it, combined with estimates of density and temperature based on hydrodynamic modelling. Modelling of the edge position using density functional theory molecular dynamics (DFT-MD) was also used and it was found that good agreement was only achieved when the DFT simulations assumed conditions of lower temperature and slightly higher density than indicated by hydrodynamic simulations using a tabular equation of state.
我们进行了一系列的实验来测量氯化聚对二甲苯的冲击压缩样品的Cl - k吸收边。碰撞冲击使我们能够在高达10 eV的温度下将样品压缩到初始密度的四倍。在大约10 eV的边缘测量了红移。我们将测量到的位移与使用Stewart-Pyatt模型及其改编的分析模型进行了比较,并结合了基于流体动力学模型的密度和温度估计。利用密度泛函理论分子动力学(DFT- md)对边缘位置进行了建模,发现只有在DFT模拟假设温度较低、密度稍高的条件下,才比使用表格状态方程的流体动力学模拟所表明的条件下,才能获得良好的一致性。
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引用次数: 0
The Excitation of the 3D and 4D States of Atomic Hydrogen by Electron Impact 电子冲击对氢原子三维和四维态的激发
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-18 DOI: 10.3390/atoms11100136
Anand K. Bhatia
The excitation cross-sections of the 3D and 4D states of atomic hydrogen at low incident energies (from 0.90 to 5.00 Ry) were calculated using the variational polarized orbital method, which is also called the hybrid theory. Up to 12 partial waves (L = 2 to 13) were used to obtain converged cross-sections at high energies. The importance of the long-range forces near the threshold region and the behavior of the cross-sections in that region are indicated. The S, P, and D cross-sections are needed if the total excitation cross-sections are measured in addition to the elastic cross-sections. These cross-sections are also useful if the cascade from the D to the P to the S states is considered in the diagnostics of solar and astrophysical observations.
采用变分极化轨道法计算了低入射能量(0.90 ~ 5.00 Ry)下氢原子三维态和四维态的激发截面。使用多达12个分波(L = 2 ~ 13)来获得高能量下的收敛截面。指出了阈值区域附近的远程力的重要性以及该区域内截面的行为。如果在测量弹性截面的同时还测量总激励截面,则需要S、P和D截面。如果在太阳和天体物理观测的诊断中考虑到从D到P再到S态的级联,这些横截面也很有用。
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引用次数: 0
Quantum-Chemical Study of the Benzene Reaction with Fluorine 苯与氟反应的量子化学研究
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-17 DOI: 10.3390/atoms11100132
Sergey O. Adamson, Daria D. Kharlampidi, Anastasia S. Shtyrkova, Stanislav Y. Umanskii, Yuri A. Dyakov, Igor I. Morozov, Maxim G. Golubkov
The reaction of benzene with fluorine atoms may be of interest as a source of phenyl and ipso-fluorocyclohexadienyl radicals or as a method for fluorobenzene gas phase synthesis. The structures and electronic energies of the equilibrium configurations and transition complexes of the C6H6F system are calculated in the density functional approximation. It was found that the interaction of benzene with atomic fluorine can proceed via two channels: hydrogen abstraction with the phenyl radical formation, and hydrogen substitution with the ipso-fluorocyclohexadienyl radical as primary product. Then the dissociation of the ipso-fluorocyclohexadienyl radical leads to creation of fluorobenzene and atomic hydrogen. The initiation of this reaction requires the activation energy near 27 kcal/mol, which indicates the low probability of this process, occurring at temperatures close to the standard (298 K). The calculations of the fluorocyclohexadienyl isomers and their cations also indicate that the formation of fluorobenzene as a product of secondary reactions is unlikely. The conclusions are confirmed by experimental data.
苯与氟原子的反应可作为苯基和异氟环己二烯基自由基的来源,或作为氟苯气相合成的一种方法。用密度泛函近似计算了C6H6F体系的平衡构型和过渡配合物的结构和电子能。结果表明,苯与氟原子的相互作用可通过两种途径进行:以苯基自由基形成的吸氢反应和以异氟环己二烯基自由基为初级产物的氢取代反应。然后异氟环己二烯自由基的解离导致氟苯和原子氢的产生。该反应的起始活化能要求接近27 kcal/mol,这表明该过程在接近标准温度(298 K)下发生的可能性很低。氟环己二烯异构体及其阳离子的计算也表明,不太可能作为二次反应的产物生成氟苯。实验数据证实了上述结论。
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引用次数: 0
Multi-Reflection Time-of-Flight Mass Spectroscopy for Superheavy Nuclides 超重核素的多反射飞行时间质谱
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-17 DOI: 10.3390/atoms11100134
Peter Schury, Yuta Ito, Toshitaka Niwase, Michiharu Wada
The atomic masses of isotopes of elements beyond fermium, which can presently only be produced online via fusion-evaporation reactions, have until recently been determined only from α decay chains reaching nuclides with known atomic masses. Especially in the case of lower-yield nuclides, for which the sufficiently detailed nuclear spectroscopy required to fully determine the nuclear structure is not possible, such indirect mass determinations may suffer systematic errors. For many superheavy nuclides, their decay chains end in spontaneous fission or in β-decay prior to reaching nuclides of known mass. To address this dearth of accurate atomic masses, we have developed a multi-reflection time-of-flight mass spectrograph that can make use of decay-correlations to accurately and precisely determine atomic masses for the very low-yield superheavy nuclides.
镄以外的元素的同位素的原子质量目前只能通过聚变蒸发反应在线产生,直到最近才通过到达已知原子质量的核素的α衰变链来确定。特别是对于低产率的核素,不可能有足够详细的核谱来完全确定其核结构,这种间接的质量测定可能会出现系统误差。对于许多超重核素,它们的衰变链在达到已知质量的核素之前以自发裂变或β衰变结束。为了解决这种缺乏精确原子质量的问题,我们开发了一种多反射飞行时间质谱仪,可以利用衰变相关性来准确和精确地确定极低产量超重核素的原子质量。
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引用次数: 0
Review of Rydberg Spectral Line Formation in Plasmas 等离子体中Rydberg谱线形成的研究进展
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-17 DOI: 10.3390/atoms11100133
Andrey Yu. Letunov, Valery S. Lisitsa
The present review is dedicated to the problem of an array of transitions between highly-excited atomic levels. Hydrogen atoms and hydrogen-like ions in plasmas are considered here. The presented methods focus on calculation of spectral line shapes. Fast and simple methods of universal ionic profile calculation for the Hnα (Δn=1) and Hnβ (Δn=2) spectral lines are demonstrated. The universal dipole matrix elements formulas for the Hnα and Hnβ transitions are presented. A fast method for spectral line shape calculations in the presence of an external magnetic field using the formulas for universal dipole matrix elements is proposed. This approach accounts for the Doppler and Stark–Zeeman broadening mechanisms. Ion dynamics effects are treated via the frequency fluctuation model. The accuracy of the presented model is discussed. A comparison of this approach with experimental data and the results of molecular dynamics simulation is demonstrated. The kinetics equation for the populations of highly-excited ionic states is solved in the parabolic representation. The population source associated with dielectronic recombination is considered.
本综述专门讨论高激发原子能级之间的一系列跃迁问题。这里考虑等离子体中的氢原子和类氢离子。提出的方法侧重于谱线形状的计算。给出了计算Hnα (Δn=1)和Hnβ (Δn=2)谱线通用离子谱线的快速简便方法。给出了Hnα和Hnβ跃迁的通用偶极矩阵元素公式。提出了一种利用通用偶极子矩阵元公式计算外加磁场作用下光谱线形状的快速方法。这种方法解释了多普勒和斯塔克-塞曼展宽机制。通过频率波动模型处理离子动力学效应。讨论了该模型的精度。并将该方法与实验数据和分子动力学模拟结果进行了比较。高激发态居群的动力学方程采用抛物线形式求解。考虑了与双电子复合有关的种群源。
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引用次数: 0
Quantum Dielectric Model for Energy Loss of Particles in Astrophysical Plasmas 天体物理等离子体中粒子能量损失的量子介电模型
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-16 DOI: 10.3390/atoms11100131
Claudio D. Archubi, Nestor R. Arista
We present the results obtained using a novel quantum approach to describe the interaction of charged particles with the astrophysical type of plasmas, based on the dielectric plasma-wave-packet model (PWPM) together with a full description of statistical effects on energy exchange processes. We use this formulation to calculate the energy loss moments for protons, positrons, and electrons traversing different stellar plasmas on a wide range of projectile velocities and plasma densities and temperatures. We consider special quantum restrictions for the cases of positrons and electrons, including relativistic corrections for high-velocity particles. We analyze and compare the results for different cases of main interest, from dilute solar-corona plasma to cases of increasing densities in the interior of the sun and in the dense regions of giant stars.
我们提出了一种新的量子方法来描述带电粒子与天体物理类型等离子体的相互作用,该方法基于介电等离子体波包模型(PWPM),并对能量交换过程的统计效应进行了全面描述。我们使用这个公式来计算质子、正电子和电子在大范围的抛射速度、等离子体密度和温度下穿越不同恒星等离子体的能量损失力矩。我们考虑了正电子和电子情况下的特殊量子限制,包括高速粒子的相对论修正。我们分析和比较了不同主要感兴趣的情况下的结果,从稀释的日冕等离子体到太阳内部和巨星密集区域密度增加的情况。
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引用次数: 0
Review of the 1st EUV Light Sources Code Comparison Workshop 第一届EUV光源代码比较研讨会回顾
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-13 DOI: 10.3390/atoms11100130
John Sheil, Oscar Versolato, Vivek Bakshi, Howard Scott
We review the results of the 1st Extreme Ultraviolet (EUV) Light Sources Code Comparison Workshop. The goal of this workshop was to provide a platform for specialists in EUV light source plasma modeling to benchmark and validate their numerical codes using well-defined case studies. Detailed consideration of a plethora of atomic collisional and radiative processes is required for modeling EUV light source plasmas. Eight institutions spanning four countries contributed data to the workshop. Two topics were addressed, namely (i) the atomic kinetics and radiative properties of tin plasmas under EUV-generating conditions and (ii) laser absorption in a fully ionized, one-dimensional hydrogen plasma. In this paper, we summarize the key findings of the workshop and outline plans for future iterations of the code comparison activity.
我们回顾了第一届极紫外光源代码比较研讨会的成果。本次研讨会的目标是为EUV光源等离子体建模专家提供一个平台,通过定义良好的案例研究来基准测试和验证他们的数值代码。在模拟EUV光源等离子体时,需要详细考虑大量的原子碰撞和辐射过程。来自四个国家的八个机构为研讨会提供了数据。讨论了两个主题,即(i)在euv产生条件下锡等离子体的原子动力学和辐射特性以及(ii)在完全电离的一维氢等离子体中的激光吸收。在本文中,我们总结了研讨会的主要发现,并概述了代码比较活动的未来迭代计划。
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引用次数: 1
The St. Benedict Facility: Probing Fundamental Symmetries through Mixed Mirror β-Decays 圣本笃设施:通过混合镜β衰变探测基本对称性
Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-10-11 DOI: 10.3390/atoms11100129
William S. Porter, Daniel W. Bardayan, Maxime Brodeur, Daniel P. Burdette, Jason A. Clark, Aaron T. Gallant, Alicen M. Houff, James J. Kolata, Biying Liu, Patrick D. O’Malley, Caleb Quick, Fabio Rivero, Guy Savard, Adrian A. Valverde, Regan Zite
Precise measurements of nuclear beta decays provide a unique insight into the Standard Model due to their connection to the electroweak interaction. These decays help constrain the unitarity or non-unitarity of the Cabibbo–Kobayashi–Maskawa (CKM) quark mixing matrix, and can uniquely probe the existence of exotic scalar or tensor currents. Of these decays, superallowed mixed mirror transitions have been the least well-studied, in part due to the absence of data on their Fermi to Gamow-Teller mixing ratios (ρ). At the Nuclear Science Laboratory (NSL) at the University of Notre Dame, the Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) is being constructed to determine the ρ for various mirror decays via a measurement of the beta–neutrino angular correlation parameter (aβν) to a relative precision of 0.5%. In this work, we present an overview of the St. Benedict facility and the impact it will have on various Beyond the Standard Model studies, including an expanded sensitivity study of ρ for various mirror nuclei accessible to the facility. A feasibility evaluation is also presented that indicates the measurement goals for many mirror nuclei, which are currently attainable in a week of radioactive beam delivery at the NSL.
由于核衰变与电弱相互作用的联系,对核衰变的精确测量提供了对标准模型的独特见解。这些衰减有助于约束cabibo - kobayashi - maskawa (CKM)夸克混合矩阵的一致性或非一致性,并且可以独特地探测奇异标量或张量电流的存在性。在这些衰变中,超允许的混合镜像跃迁研究得最少,部分原因是缺乏关于它们的费米与伽莫夫-泰勒混合比(ρ)的数据。在圣母大学(University of Notre Dame)的核科学实验室(NSL),超允许跃迁β -中微子衰变离子重合陷阱(St. Benedict)正在建造中,通过测量β -中微子角相关参数(aβν)来确定各种镜像衰变的ρ,相对精度为0.5%。在这项工作中,我们概述了圣本笃设施及其对各种超越标准模型研究的影响,包括对设施可访问的各种镜像核的ρ的扩展灵敏度研究。可行性评估还提出了许多镜像核的测量目标,目前可以在NSL一周的放射性束流输送中实现。
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引用次数: 0
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Atoms
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