电子对Cl_2的离解附着

在电子平均能量为3—5电子伏的范围内,测定了Ar/Cl_2混合物中,电子对Cl_2的离解附着速率常数。结果表明,电子平均能量为3.5电子伏时,离解附着速率常数为(3.2±0.4)×10~(-10)厘米~3/秒,并考察了速率常数与电子平均能量的关系。这些实验结果与最近Los Alamos国家实验室研究者们的类似工作的结果是一致的。     

宏观放电参数对快原子态氮(N+,Nf)的影响

采用氮直流辉光放电等离子体中快电子和重粒子(N₂⁺,N⁺,N_f)混合的蒙特卡罗方法,模拟研究了快原子态粒子(N⁺,N_f)的产生率及轰击阴极的能量分布随宏观放电参数(P,V)的变化规律.结果表明,存在一最佳放电条件,使阴极壁处粒子(N⁺,N_f)的粒子数密度大且能量高;当电压大于800V时,轰击阴极的活性粒子(N⁺,N_f),主要由N₂⁺-N₂离解过程产生,电压小于300V时,主要由e^--N₂离解过程产生,模拟结果与实验结果相符合.     

S2分子B″3Πu态的势能函数和光谱常数的理论研究

推导了S₂分子B″³Π_u态的合理离解极限.用Gaussian 94 QCISD(T)方法和6-311++G^**基组计算了S₂分子B″³Π_u以及X³Σ^-_g态的势能曲线.给出了S₂分子B″³Π_u态的Murrell-Sorbie势能函数和光谱常数.B″³Π_u与B³Σ^-_u态在排斥支重叠范围大；同时，B″³Π_u与X³Σ^-_g态有相同离解极限，因而，在吸引支有重叠.讨论了B″³Π_u与B³Σ^-_u和X³Σ^-_g态相互作用的特征. 关键词：     

利用Townsend放电测定N2(A3∑u+)亚稳态分子的扩散系数和猝灭速率常数

在纯N₂气体中,利用Townsend放电方法,对N₂(A³∑_u⁺)亚稳态分子的扩散系数D_m和猝灭速率常数K_q的测定进行了研究。分别得到:D_m=128cm²/s,K_q=8.1×10^-19cm³/s。 关键词：     

碱金属双原子分子部分电子态的完全振动能谱和离解能

对大多数双原子分子电子态的高阶振动能谱,现代实验方法和量子力学理论计算都难以得到较精确的振动能级.文中应用基于二阶微扰理论的代数方法(AM)以及计算双原子分子离解能的新表达式研究了碱金属双原子分子Li₂的3³Σ⁺_g,1³Δ_g和2³Π_g,Na₂的B¹Π_u以及K₂的4¹Σ⁺_g电子态的完全振动能谱{E_υ^AM}和离解能,理论计算结果不仅与已有的实验值相符,而且还给出了实验尚未得到的高阶振动能级.这些结果为碱金属双原子分子精确振动能谱和离解能的科学研究提供了重要数据. 关键词： 碱金属分子 高阶振动能级 离解能 代数方法     

约化场强对氮-氧混合气放电等离子体演化特性的影响

采用零维等离子体动力学模型,计算了不同约化场强条件下N₂/O₂放电等离子体的演化特性.结果表明,平均电子能量与约化场强有着近似的线性关系,在约化场强为100 Td时,平均电子能量约为2.6 eV、最大电子能量达35 eV;约化场强是影响电子能量函数分布的主要因素.气体放电过程结束后,振动激发态氮分子的粒子数浓度不再变化,电子激发态的氮分子、原子和氧原子的粒子数浓度达到一峰值后开始降低;放电结束后的氧原子通过复合反应生成臭氧.约化场强升高,由于低能电子减少的影响,振动激发态氮分子的粒子数浓度降低,当约化场强由50 Td增加75 Td,100 Td时,粒子数浓度由3.83×10¹¹ cm^-3降至1.98×10¹¹ cm^-3和1.77×10¹¹ cm^-3,其他粒子浓度则相应增大. 关键词： 等离子体 约化场强 粒子演化 数值模拟     

OH分子基态（X2Π）的结构与势能函数

采用密度泛函理论的B3LYP方法和二次组态相互作用(QCISD(T))方法优化计算了OH分子基态(X²Π)的平衡结构、振动频率和离解能.根据原子分子反应静力学原理，导出了OH分子基态(X²Π)的合理离解极限，采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(B_e，α_e，ω_e和ω_eχ_e)，计算结果与实验数据符合得相当好. 关键词： OH分子 2Π)')" href="#">基态(X²Π) 势能函数     

分子部分电子态的高阶振动能级和离解能的精确研究

鉴于K₂分子电子态的振动能谱和分子离解能D_e在实际研究和应用中的重要性,应用Sun,Ren等人提出的基于微扰理论的代数方法(AM)和基于AM的代数能量方法(AEM)研究了K₂分子的X¹Σ⁺_g,a³Σ⁺_u,0^-_g,B¹Π_{u< 关键词： 2}分子')" href="#">K₂分子 代数方法 高阶振动能级 离解能     

圆筒内氢等离子体非定常化学反应羽流场DSMC分析

利用直接模拟Monte Carlo方法研究圆筒侧壁注入氢等离子体羽流场在8×10^-6s内的非定常流动特性.根据Bird的化学反应模型考虑离解-复合反应模型和电荷转移反应模型.在流场中注入H₂、H、金属原子X、H₂⁺和H⁺五种组分,研究离解-复合反应对流场中粒子分布和密度的影响,结果表明离解-复合反应使H₂数密度降低,H数密度增加,说明在流场中H₂的离解反应速率大于H的复合反应速率.加入电荷转移反应后H₂⁺数密度降低,H⁺数密度增加,对其他组分数密度没有显著影响.     

多参考组态相互作用方法研究BS+离子的势能曲线和光谱性质

利用量子化学从头计算方法MRCI+Q在AVQZ级别上对BS⁺离子进行了研究. 通过计算得到了与BS⁺离解极限B⁺（¹S_g）+S（³P_g）和B⁺（¹S_g）+S（¹D）对应的5个Λ-S态,确认了BS⁺离子的基态为X³∏电子态,而第一激发态¹∑⁺的激发能T_e仅仅为564.53 cm^-1. 首次纳入的旋轨耦合效应（SOC）使得BS⁺的5个Λ-S态分裂成为9个Ω态,原有的两个离解极限分裂为B⁺（¹S₀）+S（³P₂）,B⁺（¹S₀）+S（³P₁）,B⁺（¹S₀）+（³P₁）以及B⁺（¹S₀）+S（¹D₂）. 在考虑自旋轨道耦合效应之后,Ω态的基态为X2态. 通过势能曲线（PECs）可以发现所得到的Λ-S态和Ω态均为束缚态,利用LEVEL8.0程序拟合得到了对应电子态的光谱常数,这些结果可以为实验和理论方面进一步研究BS⁺的光谱性质提供准确的电子结构信息. 关键词： 势能曲线 光谱参数 多参考组态相互作用方法 Q)')" href="#">Davidson修正(+Q)     

Thermoelectric power study of a highly disordered solid

Thermoelectric power (θ) has been studied of the system CuCl-CuI-RbCl, for the first time in the temperature range -10°C to 130°C. θ versus 1/T plot may be expressed as -θ=0.07(10³/T) + 0.30 for the material (Rb₄Cu₁₆I₇Cl₁₃). Activation energy 0.073 eV is very close to its heat of transport 0.07 eV. The result is consistent with the theory of Rice and Roth “free-ion” model. Incidentally, this is the first Cu-ion conductor for which experimental verification has been carried out. The study also shows that the material has defect structure.     

Optical properties and radiation effects in layered crystals of (CnH2n+nNH3)2MCl4: n = 1, 2, 3; M = Cd,Cu, Mn

Abstract

A new absorption band has been found at 5.10 eV in (C _n H_{2n + 1}NH₃)₂CdCl₄: n = 1, 2, 3 in addition to the absorption bands of CdCl₂ whose electronic structure resembles the former crystals. The energy of the additional peak shifts with temperature by as much as 0.38 eV from 5.10eV at room temperature (RT) to 5.48 eV at liquid nitrogen temperature. This large peak shift is attributed to a structural phase transition between these two temperatures. A new type of electron center has been found in these crystals (M = Cd, Mn; n = 1, 2, 3) irradiated with X-rays at 15 K in addition to the Cl₂ ^?. This shows optical absorption bands (IR bands) in the infrared region of 10 ～ 20 kcm ^?1. The IR bands are assigned to an electron center where an electron is trapped at an ammonium site in the neighborhood of a Cl^? vacancy.     

Electron-attachment spectroscopy: formation and dissociation of negative ions in the fluorochloroethylenes

The formation and dissociation of negative ions in C₂Cl₄, C₂FCl₃, 1,1-C₂F₂Cl₂, 1,2-C₂F₂Cl₂ (isomeric mixture), C₂F₃Cl and C₂F₄ have been studied employing (dissociative) electron-attachment spectroscopy with nearly monoenergetic electrons in the energy range 0–15 eV. All six compounds show low-lying resonances (below 4eV) associated with various dissociation channels leading to one negative and one neutral fragment. It is found that the resonance energy increases if Cl is replaced by F. Electron affinities in the limit of the unknown excess energy are given for the radicals C₂Cl₃, C₂F₂Cl₂, C₂F₂Cl and C₂F₃. For C₂Cl₄ and C₂F₂Cl₂ long-lived parent molecular anions are observed. Only tetrafluoroethylene gives fragments by cleavage of the double bond, as a result of the perfluoro effect.     

Dissociative electron attachment to CF2Cl2

Using a recently constructed high resolution crossed electron/molecular beam apparatus consisting of a hemispherical electron monochromator and a quadrupole mass spectrometer we have measured the relative production cross sections for CI^– and F^– via electron attachment to CF₂Cl₂. The relative Cl^– cross section is placed on an absolute scale by reference to an absolute rate coefficient using a calibration method involving integration of the measured anion signal. The most efficient Cl^– production process is at about zero energy and its magnitude is resolution limited. The present high resolution value of 6 × 10^–16 cm² compares well with an earlier value reported by Chen and Chantry. A second peak is detected at around 0.8 eV in accordance with some of the earlier beam and swarm measurements. The observed production of F^– has an appearance energy of 1.9 eV and the energy of maximum cross section is 3.36 eV, the latter value comparing well with several previous studies.     

Spontaneous emission of photons and electrons during chemisorption of chlorine on sodium

Photons and electrons are emitted when Cl₂ molecules react on a Na surface prepared by UHV evaporation. The emission yield per reacting molecule is 10^?7-10^?6 for photons and approximately 10^?5 for electrons. The dominating light emission band has a maximum at hv = 2.15 eV (width 0.6 eV). A less intense u.v. band has a maximum at about 4.7 eV. A drastic decrease in the photon and electron emission at a Cl₂ exposure of about 5.10^?3 torr·sec, is attributed to the formation of a continuous NaCl film on the Na surface.     

注硅半绝缘GaAs的深能级

用深能级瞬态谱(DLTS)详细研究了硅离子注入Liquid-encapsulated Czochralski(缩写为LEC)半绝缘GaAs的深中心。结果表明,在注硅并经高温退火的有源区中观测到4个多子(电子)陷阱,E₀₁,E₀₂,E₀₃和E₀₄。它们的电子表观激活能分别为0.298,0.341,0.555和0.821eV。其中E₀₄与EL2有关,但不是EL2缺陷。E₀₄的电子 关键词：     

Isomerieverschiebungen der 81 keV γ-Linie des133Cs

Isomer shifts of the 81.0 keVγ-transition in¹³³Cs have been measured by the Mössbauer technique for eight ionic Cs compounds, and for the intermetallic compound CsBi₂. The source was¹³³Ba in CaF₂. The shifts, relative to CsCl, range from ?1.4 · 10^?8 eV for CsNO₃ to +1.6 · 10^?8 eV for CsBi₂. The difference in electron density at the Cs nucleus between CsBi₂ and CsNO₃ is discussed using chemical bonding arguments. For the Cs halides, this difference is estimated from the overlap of outer electron shells in the lattices. A relative change of the mean square charge radiusδ〈r ²〉/〈r ²〉=+2 · 10^?4 is derived.     

Cross sections for slow ion production and charge transfer in H+3(D+3)−H2(D2) collisions

Slow ion production cross sections for collisions of H⁺₃ and D⁺₃ ions with H₂ and D₂ have been measured at collision energies between 100 eV and 500 eV. The values vary from 2 × 10^-17 cm² to 6 × 10^-17 cm². The smaller cross sections for D₃ projectiles may be explained as an internal energy effect.     

Ionic conductivity of pure and doped Li3N

The ionic conductivity of Li₃N crystals doped with various metal ions (magnesium, copper and aluminum) or hydrogen has been investigated. The metal ions have a negative effect on the conductivity whereas hydrogen increases it. The intrinsic Li⁺ ionic conductivity of pure Li₃N is (2·-4)×10^-4Ω^-1cm^-1 at room temperature with an activation energy of 0.26?0.27 eV. Doping with hydrogen to a maximum level of 0.5?1.0 atom% results in a conductivity of 6×10^-3Ω^-1cm^-1 and an activation energy which has been lowered to 0.20 eV. A model is proposed for the action of hydrogen whereby the Li-N bonds next to an NH^2- group are weakened thereby facilatating the creation of Li⁺ Frenkel defects and the vacancy migration. Hydrogen-doped Li₃N is termed an enhanced intrinsic conductor.