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通过具体实例说明对于气相反应,使用基于压力的速率方程解题比使用基于浓度的速率方程更直接﹑更简便。总结了具有简单级数的反应的基于压力的速率方程及其特征。 相似文献
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以直线交叉法为依据,根据最小二乘原理,采用Matlab GUI工具设计了一款用于计算二元共聚合反应竞聚率的图形用户程序。与传统的求解竞聚率方法相比,该图形用户程序具有设计原理简单、计算快捷的特点;同时程序提供界面简洁、交互友好的数据输入平台,实用性强。实际应用表明:采用该款图形用户程序所测得的数据与微机动态搜索法、Tidwell-Mortimer法相近,而比采用斜率截距法计算竞聚率的最小差方和更小,并且也避免了采用斜率截距法由于所用方程的非对称性造成的计算结果的不一致性。 相似文献
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众所周知,物理力学性能是照相明胶的一种很重要的属性。在各种彩色及黑白胶片都面向高温快速加工发展的今天,这种属性就显得更为重要。提高胶片的物理力学性能,一方面要从提高明胶本身的胶冻强度着手,例如减少明胶中溶胶组份(分子量小、冷水中溶解度高),提高明胶中的α和β组份的相对含量,减少分子量过大的组份等等。 相似文献
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体毛的化学和头发的保护 总被引:1,自引:0,他引:1
本文介绍了体毛结构和功能的一般化学基础,讨论了毛发的化学特征如氨基酸及微量元素的组成和应用依据,研究了护发的化学方法。作为皮肤附属器官的体毛,特别是头发,除一般的美容化妆外,近10多年来还由于人体微量元素研究的进展而引起人们的重视。曾多次召开过国际人发研究学术讨论会[1],国际原子能研究机构(IAEA)还在全球范围内收集了人发数据,并发布了人发标样(IAEA-HH-1),我国也研制了类似的标准物。在各种病因诊断、法医学研究中,头发分析是重要项目。而在日常消费新潮中,青年人也常把相当多的精力和金钱投放在发型的美化上。因此体毛的化学和头发的保护问题,日益成为化学与生活联系的重要渠道,其社会意义已不容忽视。本文尝试就毛发的结构、功能、组成及可能的病交的化学基础和有关化妆的化学信息作一简介。 相似文献
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在地球的低层地幔下 ,可能存在着比现在的海洋还要多 4倍的水 ,这是日本工业大学的M .Murakami和他的同事们最近估测出来的。日本地球科学家们利用了一种多功能钻探仪 ,通过对 3种据信包含低层地幔中在高温高压下生成的主要矿物组成的分析后 ,得到了这个结论。这 3种矿物是 :Mg perovskite ,Ca perovskite和Magnesiow櫣stite。再利用SIMS对矿物中溶解的氢的含量进行测量 ,矿物学家认为氢是水的标记。发现这3种矿物的含水量都相当可观 ,大约在 0 .2 %至 0 .4 %(重量比率 )之间。用红外… 相似文献
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电子动量谱学(EMS)是在原子、分子和固体物理中研究电子结构的一种强有力的工具,它基于运动学条件完全确定的(e,2e)碰撞电离反应[1-3].本文报告用高分辨电子动量谱仪首次测量得到丙烷门3H8)分子的价轨道电子(252)的动量分布·丙烷(C3Hs)价轨道电子的动量分布实验是 相似文献
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The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary (e, 2e) electron momentum spectroscopy employing non-coplanar symmetric kinematics at an impact energy of 1200 eV plus binding energy. The experimental results are generally consistent with the theoretical calculations using density functional theory and Hartree-Fock methods with various basis sets. A possible satellite line at 17.8 eV in binding energy spectrum was observed and studied by electron momentum spectroscopy. 相似文献
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Ren Xueguang Zhang Shufeng Su Guolin Ning Chuangang Zhou Hui Li Bin Huang Feng Li Guiqin Deng Jingkang 《化学物理学报(中文版)》2005,18(5):665-669
The electron momentum profile for inner valence orbitals 2b and 3a of cyclohexene (C6H10) was firstly studied by the binary (e,2e) electron momentum spectroscopy (EMS), at the impact energy of 1200 eV plus binding energy using symmetric non-coplanar kinematics. The complete valence shell binding energy spectrum of C6H10 was also obtained. The experimental momentum profile of the summed orbitals was compared with Hartree Fock (HF) and density functional theory (DFT) methods with various basis sets. The experimental measurement was well described by the HF and DFT calculations except for the low-p region (p<0.25 a.u.). Experimental small “turn-up” effects of momentum profile in the low-p region could be due to the distorted wave effects. 相似文献
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Su GL Ning CG Zhang SF Ren XG Zhou H Li B Huang F Li GQ Deng JK 《The Journal of chemical physics》2005,122(5):54301
The electron binding energy spectra and momentum profiles of the valence orbitals of difluoromethane, also known as HFC32 (HFC-hydrofluorocarbon) (CH(2)F(2)), have been studied by using a high resolution (e,2e) electron momentum spectrometer, at an impact energy of 1200 eV plus the binding energy, and by using symmetric noncoplanar kinematics. The experimental momentum profiles of the outer valence orbitals and 4a(1) inner valence orbital are compared with the theoretical momentum distributions calculated using Hartree-Fock and density functional theory (DFT) methods with various basis sets. In general, the shapes of the experimental momentum distributions are well described by both the Hartree-Fock and DFT calculations when large and diffuse basis sets are used. However, the result also shows that it is hard to choose the different calculations for some orbitals, including the methods and the size of the basis sets employed. The pole strength of the ionization peak from the 4a(1) inner valence orbital is estimated. 相似文献
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Chen X Zhou L Zhang X Yin X Xu C Shan X Wei Z Xu K 《The Journal of chemical physics》2004,120(17):7933-7938
Electron momentum distributions for outer valence orbitals of CF2Cl2 have been obtained by (e,2e) electron momentum spectroscopy at an incident energy of 1200 eV + binding energy. The experimental electron momentum profiles are compared with Hartree-Fock and density functional theory (DFT) calculations using B3LYP hybrid functional with the 6-31G and 6-311+G* basis sets. Generally, the shapes of the experimental momentum profiles are well reproduced by DFT calculations using larger basis sets 6-311 + G*. An attempt has been made to clarify the ordering of the outer valence orbitals, which have been in controversy, by comparing experimental results with B3LYP/6-311 + G* calculations. 相似文献
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Deng JK Li GQ Wang F Su GL Ning CG Zhang T Ren XG Wang Y Zheng Y 《The Journal of chemical physics》2004,120(21):10009-10014
The binding energy spectra and electron distributions in momentum space of the valence orbitals of cyclopentane (C(5)H(10)) are studied by Electron Momentum Spectroscopy (EMS) in a noncoplanar symmetric geometry. The impact energy was 1200 eV plus binding energy and energy resolution of the EMS spectrometer was 1.2 eV. The experimental momentum profiles of the outer valence orbitals are compared with the theoretical momentum distributions calculated using Hartree-Fock and density functional theory (DFT) methods. The shapes of the experimental momentum distributions are generally quite well described by both the Hartree-Fock and DFT calculations when the large and diffuse basis sets are used. 相似文献
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C.G. Ning B. Hajgató Y.R. Huang S.F. Zhang K. Liu Z.H. Luo S. Knippenberg J.K. Deng M.S. Deleuze 《Chemical physics》2008
The development of a third-generation electron momentum spectrometer with significantly improved energy and momentum resolutions at Tsinghua University (ΔE = 0.45–0.68 eV, Δθ = ±0.53° and Δ? = ±0.84°) has enabled a reinvestigation of the valence orbital electron momentum distributions of H2O with improved statistical accuracy. The measurements have been conducted at impact energies of 1200 eV and 2400 eV in order to check the validity of the plane wave impulse approximation. The obtained ionization spectra and electron momentum distributions have been compared with the results of computations carried out with Hartree Fock [HF] theory, density functional theory in conjunction with the standard B3LYP functional, one-particle Green’s function [1p-GF] theory along with the third-order algebraic diagrammatic construction scheme [ADC(3)], symmetry adapted cluster configuration interaction [SAC-CI] theory, and a variety of multi-reference [MR-SDCI, MR-RSPT2, MR-RSPT3] theories. The influence of the basis set on the computed momentum distributions has been investigated further, using a variety of basis sets ranging from 6-31G to the almost complete d-aug-cc-pV6Z basis set. A main issue in the present work pertains to a shake-up band of very weak intensity at 27.1 eV, of which the related momentum distribution was analyzed for the first time. The experimental evidences and the most thorough theoretical calculations demonstrate that this band borrows its ionization intensity from the 2a1 orbital. 相似文献
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电子动量谱学自本世纪六十年代[1]以来,已发展成为探测原子分子的电子结构的强有力工具.借助电子动量谱学可获得精确的分子轨道电子密度分布,并能提供非常详细的电子运动和电子关联信息.有关这方面的理论和实验技术的详细综述可参考文献[2].到目前为止,运用光电子谱学方法,已对饱和烷烃的价壳层结合能谱进行了广泛的研究[3],但是用(e,2e)技术仅测量了甲烷[4,5]、乙烷[6]、丙烷[7]、丁烷[8]的价轨道电子动量分布.本文简要报导利用高分辨率(e,2e)谱仪获得的异丁烷分子的结合能谱和动量分布的实验… 相似文献
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Shan Xu Chen Liqing Chen Xiangjun Yang Xuefeng Li Zhongjun Liu Tao Zheng Yanyou Xu Kezun 《化学物理学报(中文版)》2005,18(3):295-297
The frontier molecular orbitals (HOMO and NHOMO) of CF2BrCl molecule have been firstly investigated by (e,2e) electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G(d) basis sets. Both HF and DFT calculations using 6-311+G(d) basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs. 相似文献