Total ionisation cross sections for chlorofluoromethanes and CClx radicals by electron impact

We report here the total ionisation cross section for chlorofluoromethanes, namely CCl₃F (Freon 11), CCl₂F₂ (Freon 12), CClF₃ (Freon 13), CHCl₂F (Freon 21), CHClF₂ (Freon 22), CH₂ClF (Freon 31), CCl₄ and CCl_x (x = 1–3), radicals by electron impact from ionisation threshold to 2 keV. The total inelastic cross section is obtained employing a complex optical potential formalism and solving the Schrödinger equation through partial wave analysis. Using the complex scattering potential-ionisation contribution method, the total ionisation cross section is derived from the inelastic cross section for these targets. The results obtained are then compared with the existing experimental and theoretical data, wherever available. The present result shows reasonable agreement with previous data. For the CCl_x radicals, the ionisation cross section is predicted for the first time. The data reported here have immense interest to atmospheric and technological plasma modelling.     

Electron impact ionisation cross sections for atomic and molecular allotropes of phosphorous and arsenic

We report electron impact total ionisation cross sections for phosphorous (P), arsenic (As), diphosphorous (P₂), diarsenic (As₂), tetra phosphorous (P₄) and tetra arsenic (As₄) from the threshold of the target to 2000 eV. We employed spherical complex optical potential to compute total inelastic cross sections (Q_inel). The total ionisation cross section is extracted from the total inelastic cross section using the complex scattering potential–ionisation contribution method. The results of most of the targets studied here compare well with the measurements and the theoretical data wherever available. The correlation between the peak of ionisation cross sections with the number of target electrons and polarisability is also reported. It is observed that the maximum ionisation cross sections depend linearly on the number of target electrons and polarisability of the target. This linear correlation is used to predict the maximum ionisation cross sections for the targets (I₂, HI and PF₃) where no experimental data are available.     

Electron-impact total cross sections for inelastic processes for furan,tetrahydrofuran and 2,5-dimethylfuran

We report total inelastic, total ionisation and summed total excitation cross sections for electron scattering on furan, tetrahydrofuran (THF) and 2,5-dimethylfuran at energies between the ionisation threshold and 5 keV. We have employed the spherical complex optical potential formalism (SCOP) to calculate the total inelastic cross sections (Q_inel) and have used complex scattering potential-ionisation contribution (CSP-ic) method to derive total ionisation cross sections (Q_ion) and summed total excitation cross sections (∑Q_exc) from the calculated Q_inel. We have also computed Q_ion for these molecules using binary-encounter-Bethe (BEB) approach. We have compared our total cross sections (TCS) with available experimental as well as previous theoretical results and have found good agreement. The results are presented graphically as well as numerically.     

Calculations of electron collision and ionisation of rare gas dimers

Thresholds to 2000 eV electron impact total inelastic cross-sections for rare gas dimers were calculated employing a spherical complex optical potential formalism. From these inelastic cross-sections, total ionisation cross-sections are derived by applying a complex scattering potential-ionisation contribution method. This is a maiden attempt to study the total ionisation cross-section for most of these targets. To the best of our knowledge, no measurements or calculations are available for all the targets in the literature with which we can compare our results. The results show a linear relationship between maximum ionisation cross-section and target radius, depending on its size. Such dependence can confirm the consistency of the data presented here.     

Electron impact ionisation cross section for organoplatinum compounds

This article reports electron impact ionisation cross sections for platinum-based drugs viz., cisplatin (H₆N₂Cl₂Pt), carboplatin (C₆H₁₂N₂O₄Pt), oxaliplatin (C₈H₁₄N₂O₄Pt), nedaplatin (C₂H₈N₂O₃Pt) and satraplatin (C₁₀H₂₂ClN₂O₄Pt) complexes used in the cancer chemotherapy. The multi-scattering centre spherical complex optical potential formalism is used to obtain the inelastic cross section for these large molecules upon electron impact. The ionisation cross section is derived from the inelastic cross section employing complex scattering potential–ionisation contribution method. Comparison is made with previous results, where ever available and overall a reasonable agreement is observed. This is the first attempt to report total ionisation cross sections for nedaplatin and satraplatin complexes.     

Electron impact ionisation cross sections derived from total inelastic cross section for CF3X and CF2X2 (X = H,Cl, Br and I) molecules

We report here the total ionisation cross sections for CF₃X and CF₂X₂ (X = H, Cl, Br and I) molecules by electron impact from ionisation threshold to 5 keV. The total inelastic cross section is obtained employing a quantum mechanical approach called spherical complex optical potential formalism. Then, using a semi-empirical complex scattering potential-ionisation contribution method, the ionisation cross section is derived from the inelastic cross section. The results obtained are compared with previous measurements and theoretical values, wherever available and a satisfactorily agreement is observed. The ionisation cross section values for CF₂I₂ molecule are reported for the first time.     

Inelastic cross sections for pentane isomers by positron impact

ABSTRACT

This work aims at the calculation of various inelastic cross sections for three pentane isomers, namely normal pentane, isopentane and neopentane. The direct ionisation, positronium formation, total ionisation and total inelastic cross section are reported for these targets using modified spherical complex optical potential (mSCOP) and complex scattering potential-ionisation contribution (CSP-ic) method. The cross sections are computed for a wide energy range from their respective thresholds to 5?keV. We have also attempted to probe the isomeric effect in the inelastic scattering of positrons from the pentane isomers. The cross sections for the three isomers were found to overlap for the entire comparative energy range except at the peak region. Hence, in general no appreciable isomeric effect was beheld for the pentane isomers.     

Electron impact ionisation cross sections of cis- and trans-diamminedichloridoplatinum(II) and its hydrolysis products

ABSTRACT

We report total electron-impact ionisation cross sections (EICSs) of cisplatin, its hydrolysis products and transplatin in the energy range from threshold to 10?keV using the binary-encounter-Bethe (BEB) and its relativistic variant (RBEB), and the Deutsch-Märk (DM) methods. We find reasonable agreement between all three methods, and we also note that the RBEB and the BEB methods yield very similar (almost identical) results in the considered energy range. For cisplatin, the resulting EICSs yield cross section maxima of 22.09?×?10^?20?m² at 55.4?eV for the DM method and 18.67?×?10^?20?m² at 79.2?eV for the (R)BEB method(s). The EICSs of monoaquated cisplatin yield maxima of 12.54?×?10^?20?m² at 82.8?eV for the DM method and of 9.74?×?10^?20?m² at 106?eV for the (R)BEB method(s), diaquated cisplatin yields maxima of 7.56?×?10^?20?m² at 118.5?eV for the DM method and of 5.77?×?10^?20?m² at 136?eV for the (R)BEB method(s). Molecular geometry does not affect the resulting EICS significantly, which is also reflected in very similar EICSs of the cis- and trans-isomer. Limitations of the work as well as desirable future directions in the research area are discussed.     

Electron impact ionization cross-section of C2, C3, Si2, Si3, SiC,SiC2 and Si2C

Total ionization cross-sections for C₂, C₃, Si₂, Si₃, SiC, SiC₂ and Si₂C molecules have been calculated by electron impact. Spherical complex optical potential formalism has been employed for obtaining the inelastic cross-sections for these molecules. Then by applying complex scattering potential-ionization contribution method, total ionization cross-sections are derived. These cross-sections are calculated in the energy range from ionization threshold to 2?keV. There are no measurements available in the literature to the best of our knowledge with which our results can be compared. The results show a linear relationship between maximum ionization cross-section and square root of the ratio of polarizability to ionization potential, depending on its atomicity. This gives a confirmation for the consistency of the data reported here. Present work is a maiden attempt to find electron impact ionization cross-section for these molecules, except for C₂ and C₃.     

He-N2碰撞体系散射截面的理论研究

本文运用量子化学从头计算MP2方法6-311 G(3df,2p)基组,计算了He-N2相互作用的势能,拟合出He原子与N2分子相互作用的各向异性势函数,其势函数参数:势能球平均势阱位置、势阱深度、势能零点位置与通过散射实验数据分析的ESMSV(Exponential-Spline-Morse-Spline-Van der waals)势比较吻合.然后,用公认精确度高的密耦方法计算了He原子与N2分子碰撞体系的总微分截面、弹性微分截面、转动激发的非弹性微分截面和积分截面,计算结果与实验数据符合得较好.     

Integral cross sections for electron impact excitations of argon and carbon dioxide

Electron-impact excitation integral cross sections play an important role in understanding the energy transfer processes in many applied physics. Practical applications require integral cross sections in a wide collision energy range from the excitation threshold to several keV. The recently developed BE-scaling method is able to meet the demands of integral cross sections for dipole-allowed transitions while the prerequisite relies on the accurate generalized oscillator strengths. Fast electron and x-ray scatterings are the conventional experimental techniques to approach the generalized oscillator strengths, and the joint study by both methods can provide credible cross-checks. The validated generalized oscillator strengths can then be used to extrapolate optical oscillator strengths by fitting the data with the Lassettre formula. The fitted curve also enables the integration of generalized oscillator strengths over the whole momentum transfer region to obtain the BE-scaled integral excitation cross sections. Here, experimental measurements by both fast electron and x-ray scattering of argon and carbon dioxide are reviewed. The integral cross sections for some low-lying states are derived from the cross-checked generalized oscillator strengths for the first time. The integral cross sections presented in this paper are openly available at https://doi.org/10.11922/sciencedb.01466.     

Electron inelastic mean free paths in solids: A theoretical approach

In the present paper, the inelastic mean free path (IMFP) of incident electrons is calculated as a function of energy for silicon (Si), oxides of silicon (SiO2 ), SiO, and Al2O3 in bulk form by employing atomic/molecular inelastic cross sections derived by using a semi-empirical quantum mechanical method developed earlier. A general agreement of the present results is found with most of the available data. It is of great importance that we have been able to estimate the minimum IMFP, which corresponds to the peak of inelastic interactions of incident electrons in each solid investigated. New results are presented for SiO, for which no comparison is available. The present work is important in view of the lack of experimental data on the IMFP in solids.     

基于Ne-HBr从头算CCSD(T)势的散射截面

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HBr复合物相互作用势的解析表达式.基于拟合的从头算CCSD(T)势,通过收敛的密耦计算得到了入射能量分别为40,60,80和100 meV时,Ne-HBr散射的微分截面和分波截面,详细讨论了态-态转动激发截面对总非弹性散射截面的影响和散射截面随能量的变化趋势.希望研究结果对该体系的散射实验和进一步的理论研究能提供参考信息.     

计算中低能量电子与水分子弹性散射微分截面

运用耦合通道光学势方法计算了在中低能量下的电子与水分子碰撞弹性散射微分截面,其中靶的极化效应被包含在一个从头算的等价局域势中.随后将计算结果与实验值和其它理论计算结果进行了比较.结果显示这种计算方法对于电子与极化分子体系碰撞是非常适用的.     

Electron impact total cross section calculations for CH3SH (methanethiol) from threshold to 5 keV

We report calculated total elastic cross sections Q_el, total ionisation cross sections, Q_ion, summed total excitation cross sections ∑Q_exc and total cross sections Q_T for CH₃SH upon electron impact for energies from ionisation threshold to 5 keV. We have employed Spherical Complex Optical Potential (SCOP) formalism to calculate total elastic cross section Q_el, and total inelastic cross section Q_inel and used Complex Scattering Potential – the ionisation contribution (CSP-ic) method to extract the ionisation cross sections, Q_ion, from the calculated Q_inel. The calculated total cross sections are examined as functions of incident electron energy and are compared with available data wherever possible and overall good agreement is observed. In this work Q_el, Q_ion, and ∑Q_exc are reported for the first time for CH₃SH in this energy range.     

A semi-empirical formula for the neutron total cross section and the interpretation of the empirical formula forA ⩾ 40

Weaknesses in Angeli and Csikai’s interpretation of their empirical formula for the neutron total cross section (σ _T) are pointed out. Using the Fourier-Bessel re-presentation of the scattering amplitude a semi-empirical formula forσ _T is obtained which has greater applicability and also explains the success of the empirical formula for mass numberA ⩾ 40 in terms of the established trends in neutron optical potential parameters.     

Additivity rule for electron--molecule total cross section calculations at 50--5000eV: a new geometrical approach

Taking into consideration the changes of the geometric shielding effect in a molecule as the energy of incident electrons varies, this paper presents an empirical fraction, which depends on the energy of incident electrons, the target＇s molecular dimension and the atomic and electronic numbers in the molecule. Using this empirical fraction, it proposes a new formulation of the additivity rule. Employing the new additivity rule, it calculates the total cross sections of electron scattering by C2H4, C6H6, C6H14 and C8H18 over the energy range from 50 to 5000eV. In order to exclude the calculation deviations caused by solving the radial Schrodinger equation of electron scattering by atoms, here the atomic cross sections are derived from the experimental total cross section results of simple molecules （H2, O2, CO） via the inversion algorithm. The quantitative total cross sections are compared with those obtained by experiments and other theories, and good agreement is obtained over a wide energy range, even at energy of several tens of eV.     

Ne-HF体系的相互作用势及散射截面的密耦计算

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HF体系相互作用势的解析表达式.基于拟合的CCSD(T)势,通过密耦计算得到了入射能量分别为60,75,100和150meV 时,Ne-HF散射的微分截面和分波截面,详细讨论了散射截面随能量的变化趋势以及态-态激发截面对总非弹性散射截面的影响. 关键词： 相互作用势 散射截面 密耦计算 Ne-HF体系     

Total cross sections for electron scattering from fluoromethanes: A revised additivity rule method

The additivity rule for electron-molecule scattering is revised by considering the difference between the free atom and the bound atom in the molecule.The total cross sections for electron scattering from fluoromethanes(CF4,CF3H,CF2H2,and CFH3) are calculated in an energy range from 100 eV to 1500 eV by the revised additivity rule.The present calculations are compared with the original additivity rule results and the available experimental data.Better agreement with each other is obtained.     

低能He原子与Li_2分子碰撞散射截面理论计算

利用Fuchs势模型和密耦方法对He-Li2碰撞体系低能散射截面进行理论计算,研究了He-Li2碰撞体系的散射总截面随能量的变化、微分截面随角度的变化、分波截面随总角动量的变化以及与入射能量之间的关系,并总结了量子效应随入射能量的变化规律.