Berichte der Bunsengesellschaft für physikalische Chemie最新文献

J. M. G. Barthel, H. Krienke, and W. Kunz: Physical Chemistry of Electrolyte Solutions: Modern Aspects (Topics in Physical Chemistry, Vol. 5, ed. by Deutsche Bunsengesellschaft), Steinkopff, Darmstadt/Springer, New York, 1998, ISBN 3-7985-1076-8, XVII+401 S., DM 84,-

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800025

M. Stockhausen

引用次数: 1

First Principles Description of the Valence States in Manganese Oxides 锰氧化物价态的第一性原理描述

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700028

W. C. Mackrodt, E.-A. Williamson

引用次数: 5

Shock Tube Study of the Reaction of Si Atoms with SiCl4 硅原子与SiCl4反应的激波管研究

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800018

A. Kunz, P. Roth

引用次数: 5

The Rovibrational Overtone Spectrum of H13CNO up to 3600 cm−1: A Network of Resonance Systems 高达3600 cm−1的H13CNO的振动泛音谱:共振系统的网络

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199800012

Sieghard Albert, Karen Keppler Albert, Manfred Winnewisser, Brenda P. Winnewisser

{"title":"The Rovibrational Overtone Spectrum of H13CNO up to 3600 cm−1: A Network of Resonance Systems","authors":"Sieghard Albert, Karen Keppler Albert, Manfred Winnewisser, Brenda P. Winnewisser","doi":"10.1002/bbpc.199800012","DOIUrl":"10.1002/bbpc.199800012","url":null,"abstract":"The infrared spectrum of fulminic acid, H13CNO, has been analyzed in the range 700–3600 cm−1. More than 90 new vibrational levels have been identified. Power series coefficients of these levels are given.Every vibrational level and its rotational levels are locally or globally perturbed. It was possible to classify most of the interactions into a grand network of Coriolis- and/or Fermi-type resonance systems, similar to that described for the parent species H12CNO, by using the previously known basic resonance systems 00010/00002 and 00100/00004. In addition, as for H12CNO, another basic resonance for H13CNO was identified as 01000/00111, leading to the system 00015/01000/00103/(00111), corresponding to a resonance involving the same states in the parent species. As a consequence of the interactions, many so-called “resonance-enhanced” rovibrational subbands have been assigned. The identification and partial analysis of the resonance systems have been carried out, first with the help of different representations of reduced term values and second, by determining the J-value separation between e and f crossing points. The five main resonance systems will be discussed in this paper.","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199800012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"113534592","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: 15

Kinetic and Mechanistic Studies of the Reactions of CF3O Radicals with NO and NO2 cf30自由基与NO和NO2反应的动力学和机理研究

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700001

Chr. Fockenberg, H. Somnitz, G. Bednarek, R. Zellner

{"title":"Kinetic and Mechanistic Studies of the Reactions of CF3O Radicals with NO and NO2","authors":"Chr. Fockenberg, H. Somnitz, G. Bednarek, R. Zellner","doi":"10.1002/bbpc.199700001","DOIUrl":"10.1002/bbpc.199700001","url":null,"abstract":"The reactions of CF3O radicals with (1) NO and (2) NO2 were studied using two different experimental techniques. A laser photolysis/LIF detection method was applied for measuring the rate constants as a function of temperature (T = 222–302 K) and total pressure (ptot = 7–107 mbar). Whereas the reaction with (1) NO was found to be independent of temperature and pressure with k1 = (4.5±1.2)×10−11 cm3 s−1, the reaction with (2) NO2 was found to be dependent on both of these variables. The temperature dependence of k2 in the high pressure limit can be given by the expression k2,∝ (T) = (8±5)×10−13 exp ((863±194) K/T) cm3 s−1. The product distributions of the two reactions were determined in separate experiments using steady-state photolysis combined with FTIR spectroscopy. For reaction (1) only CF2O was found as a reaction product with a yield of 0.93±0.10, independent of temperature. For reaction (2) several products (CF3ONO2, CF2O, FNO2) were identified, the overall yield, however, is dominated (≥90%) by the recombination product CF3ONO2. A theoretical analysis of the detailed mechanisms of both reactions was made by performing ab initio energy and geometry predictions in combination with RRKM calculations. Both reactions were found to proceed via an initial addition mechanism involving the CF3ONOx (x = 1, 2) intermediate and a four-center transition state. A direct abstraction of an F atom by NO or NO2 can be excluded.","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"107323839","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: 5

Solute Point Defect Interactions in Crystals 晶体中的溶质点缺陷相互作用

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700024

H. Schmalzried, A. B. Lidiard

引用次数: 1

The High Pressure Range of the Addition of OH to C2H2 and C2H4 氢氧加成C2H2和C2H4的高压范围

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700004

D. Fulle, H.F. Hamann, H. Hippler, C.P. Jänsch

{"title":"The High Pressure Range of the Addition of OH to C2H2 and C2H4","authors":"D. Fulle, H.F. Hamann, H. Hippler, C.P. Jänsch","doi":"10.1002/bbpc.199700004","DOIUrl":"10.1002/bbpc.199700004","url":null,"abstract":"The kinetics of the bimolecular reactions OH+C2H2+M ⟺ C2H2OH+M (1) and OH+C2H4+M ⟺ C2H4OH+M (2) have been investigated over an extended pressure (1–130 bar) and temperature (300–800 K) range. The OH radicals have been generated by laser flash photolysis of suited precursors and their decays have been measured by saturated laser-induced fluorescence (SLIF) under pseudo-first-order conditions. The pressure dependences have been analyzed by constructing falloff curves at fixed temperatures leading to reliable extrapolations towards the high pressure limiting rate constants k∞. In the given temperature range these rate constants are represented as k1,∞ = 3.8×10−11 exp (–910 K/T) cm3 molecule−1 s−1 and as k2,∞ = 1.0×10−11 cm3 molecule−1 s−1. At temperatures above 700 K biexponential decay curves have been obtained. The chemical equilibria of reactions (1) and (2) could be determined. By a third law analysis the equilibrium constants have been evaluated with reaction enthalpies for the addition complex C2H2OH of δIHo1 (O K) = -(146 ± 10) kJ/mol and for C2H4OH of δIHo2 (O K) = -(123 ± 6) kJ/mol, respectively. The two equilibrium constants are given by K1,eq = (5.4±2.2)×10−2 (T/K)−1.7±0.2 exp ((17560±1200) K/T) bar−1 and K2,eq = 2.1 × 10−2 (T/K)−95±0.1 × exp ((14780±720) K/T) bar−1, respectively.","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"107476299","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: 29

Solvation and Counterion-Distribution of Sodium Octanoate Micelles Studied by Molecular Dynamics Simulations 分子动力学模拟研究辛酸钠胶束的溶剂化和反离子分布

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700012

H. Kuhn, H. Rehage

引用次数: 7

J. M. Thomas and W. J. Thomas: Principles and Practice of Heterogeneous Catalysis, VCH, Weinheim, 1997, ISBN 3-527-29239-X, Preis: 88, – DM J. M. Thomas和W. J. Thomas:多相催化的原理和实践，VCH, Weinheim, 1997, ISBN 3-527-29239-X, Preis: 88， - DM

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700023

M. Muhler

引用次数: 4

Far Infrared Laser Magnetic Resonance Detection of CF3, CHF2, and CH2F CF3、CHF2、CH2F的远红外激光磁共振检测

Berichte der Bunsengesellschaft für physikalische Chemie Pub Date : 2014-03-18 DOI: 10.1002/bbpc.199700002

J. Nolte, H. Gg. Wagner, F. Temps, T.J. Sears

引用次数: 2