发布求助
文献互助 智能选刊 最新文献

Berichte der Bunsengesellschaft für physikalische Chemie最新文献

筛选
英文 中文
Ab Initio Modelling of Defects in Non-Metallic Systems 非金属系统缺陷的从头算建模
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700025
R. Jones
{"title":"Ab Initio Modelling of Defects in Non-Metallic Systems","authors":"R. Jones","doi":"10.1002/bbpc.199700025","DOIUrl":"10.1002/bbpc.199700025","url":null,"abstract":"<p>The simplicity of density functional methods and the increasing availability of computer-processing power have enabled ab initio modelling techniques to be applied to very large systems. Our own code, AIMPRO, enables the relaxation of clusters as large as 800 atoms while still maintaining full self-consistency and a realistic basis. Moreover, the use of pseudopotentials means that applications to Ge clusters are no more time consuming than those built of C. An important thrust of our work has been the computation of accurate vibrational modes of defects and this has caught the attention of several prominent experimental groups with the consequence that joint studies of rather complicated defects have been successfully made. We outline the procedures used and discuss applications that have been made to a wide variety of non-metallic systems such as vacancy defects in diamond, interstitial centres in silicon and carbon-related defects in III–V materials.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 9","pages":"1198-1203"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700025","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"107617991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
A Time Domain Reflectometer for Dielectric Relaxation Spectroscopy of Electrolyte Solutions 电解质溶液介电弛豫光谱的时域反射计
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700014
R. Buchner, J. Barthel
{"title":"A Time Domain Reflectometer for Dielectric Relaxation Spectroscopy of Electrolyte Solutions","authors":"R. Buchner,&nbsp;J. Barthel","doi":"10.1002/bbpc.199700014","DOIUrl":"10.1002/bbpc.199700014","url":null,"abstract":"<p>A time domain reflectometer for dielectric relaxation spectroscopy of electrolyte solutions in the temperature range of −;45 ≤ ϑ /°C ≤ 90 is presented. With a set of cutoff cells differing in their cell constants, pure solvents covering the permittivity range of 7 ≤ ϵ ≤ 228 and their concentrated electrolyte solutions (κ &gt; 1 Ω<sup>−1</sup> m<sup>−1</sup>) can be investigated at frequencies of 0.05 ≤ v/GHz ≤ 9. In combination with the transmission line system of our laboratory (8.5 ≤ v/GHz ≤ 89) dielectric dispersion, ϵ′(<i>v</i>), and total loss, η″(<i>v</i>) = <i>ϵ″</i>(<i>v</i>) + κ/(2π <i>vϵ</i><sub>0</sub>) can be determined with 2% accuracy relative to ϵ.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 10","pages":"1509-1516"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700014","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"104586973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 32
P. W. Atkins: Memofix Physikalische Chemie kurz und bündig von A–Z, VCH Verlagsgesellschaft, Weinheim, 1996 a z, VCH出版公司，温汉1996年
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700022
Hans-Jürgen Bär
{"title":"P. W. Atkins: Memofix Physikalische Chemie kurz und bündig von A–Z, VCH Verlagsgesellschaft, Weinheim, 1996","authors":"Hans-Jürgen Bär","doi":"10.1002/bbpc.199700022","DOIUrl":"10.1002/bbpc.199700022","url":null,"abstract":"","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 10","pages":"1559-1560"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"98465979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Viscosity Measurements on Molten Salts with an Oscillating Cup Viscometer: Viscosity of Molten KNO3 and NaCl 用振荡杯粘度计测量熔盐的粘度:熔融KNO3和NaCl的粘度
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800007
D. Tolbaru, Rodica Borcan, Stefania Zuca
{"title":"Viscosity Measurements on Molten Salts with an Oscillating Cup Viscometer: Viscosity of Molten KNO3 and NaCl","authors":"D. Tolbaru,&nbsp;Rodica Borcan,&nbsp;Stefania Zuca","doi":"10.1002/bbpc.199800007","DOIUrl":"10.1002/bbpc.199800007","url":null,"abstract":"<p>An oscillating cup viscometer interfaced to an automatic data acquisition and processing system (computer, interface, software) was built for viscosity measurements in molten salts below 1400 K.</p><p>In order to avoid the “meniscus effect”, the main source of errors of the method, the measurements were carried out in the so-called “full cup” condition, i.e. with the height of the liquid column (<i>h</i>) of 11.2 cm, the overall height of the cup being 11.9 cm. An adequate software supplied η values at each temperature, as function of <i>R</i>, <i>I</i>, δ, <i>h</i>, ρ and <i>T</i> values in air and with liquid containing cup. The viscosity of molten KNO<sub>3</sub> and NaCl, both of “standard salt purity”, was reinvestigated over a temperature range of 100 K above their melting points. The standard deviation of the data obtained was ±0.38%. These data were systematically lower (3% for η<sub>NaCl</sub> and 2% for η) than those obtained earlier by the same method, but agree within ±0.9% with the recommended Janz's “calibration quality viscosity data”.</p><p>One can conclude that the method gives accurate results only if operated in “full cup” condition.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"102 10","pages":"1387-1392"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199800007","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"96818281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
Vapour Pressures at Eight Temperatures of Mixtures of Di-n-Propylether + Ethanol, or +1-Butanol – Thermodynamic Description of Mixtures of Di-n-Propylether + Alkanol According to the ERAS Model 双正丙醚+乙醇或+1-丁醇混合物在八种温度下的蒸汽压-根据ERAS模型对双正丙醚+醇混合物的热力学描述
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700008
R. Garriga, P. Pérez, M. Gracia
{"title":"Vapour Pressures at Eight Temperatures of Mixtures of Di-n-Propylether + Ethanol, or +1-Butanol – Thermodynamic Description of Mixtures of Di-n-Propylether + Alkanol According to the ERAS Model","authors":"R. Garriga,&nbsp;P. Pérez,&nbsp;M. Gracia","doi":"10.1002/bbpc.199700008","DOIUrl":"10.1002/bbpc.199700008","url":null,"abstract":"<p>Vapour pressures of di-<i>n</i>-propylether with ethanol and with 1-butanol were measured at eight temperatures between 278.15 and 323.15 K by a static method. Reduction of the vapour pressures to obtain activity coefficients and excess molar Gibbs free energies was carried out by Barker's method. Mixtures containing ethanol show azeotropy with a minimum boiling temperature. <i>G</i><sup>E</sup>, <i>H</i><sup>E</sup>, and <i>V</i><sup>E</sup>, at 298.15 K, of mixtures of di-<i>n</i>-propylether + methanol, + ethanol, + 1-propanol, + 2-propanol, and + 1-butanol are compared with predictions of the ERAS model observing that the model reproduces acceptably the experimental behaviour.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 10","pages":"1466-1473"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"100608771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 17
Simulation of Electrical Properties of Grain Boundaries in Titanate Ceramics 钛酸盐陶瓷晶界电学性能的模拟
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700032
R. Hagenbeck, R. Waser
{"title":"Simulation of Electrical Properties of Grain Boundaries in Titanate Ceramics","authors":"R. Hagenbeck,&nbsp;R. Waser","doi":"10.1002/bbpc.199700032","DOIUrl":"10.1002/bbpc.199700032","url":null,"abstract":"<p>Using a numerical simulation method, the electrostatic properties of grain boundaries in titanate ceramics (SrTiO<sub>3</sub> and BaTiO<sub>3</sub>) are calculated by the combination of a defect chemistry model and the general potential equation. Based on these results and a simple three-dimensional “brick-wall-model” of the ceramic microstructure, an equivalent network is developed for the ceramic body which consists of a great number of <i>R C</i>-branches. Using this network it is possible to calculate the frequency dependence of the complex impedance of the ceramic. The results of the impedance simulation can be compared to experimental results. This comparison yields information about the charge transport across and along the grain boundaries and about the influence of the temperature, the bulk dopant concentrations, and the donor- or acceptor-like grain boundary interface states on the electrical properties of the grain boundaries. By using the simulation technique one gets additional information to interpret and understand the experimental results and to model the physical and electrical behaviour of the grain boundaries which mainly determine the electrical characteristics of the ceramic.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 9","pages":"1238-1241"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700032","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"112372343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
Einladung zur 97. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie e.V. vom 21. bis 23. Mai 1998 in Münster 97号邀请函德国国立物理化学协会至23 .1998年5月在明斯特
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700021
{"title":"Einladung zur 97. Hauptversammlung der Deutschen Bunsen-Gesellschaft für Physikalische Chemie e.V. vom 21. bis 23. Mai 1998 in Münster","authors":"","doi":"10.1002/bbpc.199700021","DOIUrl":"https://doi.org/10.1002/bbpc.199700021","url":null,"abstract":"","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 10","pages":"1555-1558"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137537991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
WERNER KUTZELNIGG 维尔纳-库策尔尼格
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800021
Reinhart Ahlrichs
{"title":"WERNER KUTZELNIGG","authors":"Reinhart Ahlrichs","doi":"10.1002/bbpc.199800021","DOIUrl":"https://doi.org/10.1002/bbpc.199800021","url":null,"abstract":"","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"102 10","pages":"1510-1511"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199800021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137701420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrogen Carbonate Inhibited and Induced Substitution Reactions of Labile Square-Planar Diethylenetriaminepalladium(II) Complexes 碳酸氢抑制和诱导不稳定方平面二乙烯三胺钯配合物的取代反应
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800011
Ernst Breet, Rudi van Eldik
{"title":"Hydrogen Carbonate Inhibited and Induced Substitution Reactions of Labile Square-Planar Diethylenetriaminepalladium(II) Complexes","authors":"Ernst Breet,&nbsp;Rudi van Eldik","doi":"10.1002/bbpc.199800011","DOIUrl":"10.1002/bbpc.199800011","url":null,"abstract":"<p>The reaction of labile square-planar diethylenetriaminepalladium(II) complexes with hydrogen carbonate ion was studied by stopped flow spectrophotometry as a function of [HCO<sup>−</sup><sub>3</sub>] and [Cl<sup>−</sup>] and constant [Pd], ionic strength and temperature to investigate the substitution behaviour with a nucleophile capable of affecting the solution pH. The kinetic results significantly deviate from those for normal square-planar substitution behaviour. The reaction comprises two consecutive equilibrations, which have complex kinetics compared to the simple two-term rate law normally encountered, and which represent hydrogen carbonate inhibited and induced substitution reactions, respectively. The suggested mechanism and data treatment account for the observed deviating kinetics and provide alternative ways of obtaining formerly determined aquation and anation rate constants with comparable accuracy, even for complexes too labile to be monitored directly.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"102 10","pages":"1418-1427"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199800011","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"96357362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Kinetic Studies on Reversible Dimerization of Thianthrene and 2,3,7,8-Tetramethoxythianthrene Radical Cations 噻吩和2,3,7,8-四甲氧基噻吩自由基阳离子可逆二聚化动力学研究
Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800020
Patrick Hübler, Jürgen Heinze
{"title":"Kinetic Studies on Reversible Dimerization of Thianthrene and 2,3,7,8-Tetramethoxythianthrene Radical Cations","authors":"Patrick Hübler,&nbsp;Jürgen Heinze","doi":"10.1002/bbpc.199800020","DOIUrl":"10.1002/bbpc.199800020","url":null,"abstract":"<p>Fast scan voltammetry gives kinetic evidence for the reversible dimerization of the radical cations of thianthrene (T) and 2,3,7,8-tetra-methoxythianthrene (TMOT) in acetonitrile. At 256 K an equilibrium constant <i>K</i><sub>Dim</sub> ≈ 900 for TMOT (<i>K</i><sub>Dim</sub> ≈ 1.1·10<sup>4</sup> for T) and rate constants <i>k</i><sub>f</sub> ≈ 1·10<sup>7</sup> and <i>k</i><sub>b</sub> ≈ 1.2·10<sup>4</sup> were determined. Using the semi-empirical PM3 method, the formation of σ-bonded dimers is indicated. For the dimerization reaction in acetonitrile, enthalpy values of −79 kJ/mol for T and −56 kJ/mol for TMOT respectively were calculated. Despite the folded structure of the neutral T and TMOT systems and their planarization during the radical cation formation, the heterogeneous electron transfer kinetics was found to be very fast in both cases (1.6 cm/s; 298 K). The activation enthalpy was determined to be 14 kJ/mol in the case of TMOT. Calculations of the inner-sphere reorganization energy using the Marcus theory produced Δ<i>H</i><sup>#</sup>(∞) = 4.6 kJ/mol for TMOT and 3.9 kJ/mol for T respectively at infinite temperatures. This explains the fast electron transfer kinetics and their low activation enthalpies.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"102 10","pages":"1506-1509"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199800020","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"105391778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信