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A Hundred‐Year‐Old Experiment Re‐evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon 下载免费PDF全文
Odile R. Smits Dr. Paul Jerabek Dr. Elke Pahl Prof. Dr. Peter Schwerdtfeger 《Angewandte Chemie (International ed. in English)》2018,57(31):9961-9964
State‐of‐the‐art relativistic coupled‐cluster theory is used to construct many‐body potentials for the noble‐gas element radon to determine its bulk properties including the solid‐to‐liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 200(3) K and 200(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909. 相似文献
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G. Admiraal J. M. M. Smits Paul T. Beurskens F. M. C. Leemhuis L. Thijs B. Zwanenburg 《Journal of chemical crystallography》1996,26(4):305-308
The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=7.7976(2),b=7.8288(2),c=8.9791(4) Å, =90.331(4)o, Z=2. The crystal structure has been solved by vector search methods and refined toR=0.042 for 1798 observed reflections. 相似文献
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Summary This article compares two operational research methods for the choice of the optimal flow scheme in separation chemistry. It is concluded that dynamic programming offers more advantages than the application of the theory of graphs.
Optimierung von Fliediagrammen für Ionenaustauschtrennungen durch dynamische Programmierung
Zusammenfassung 2 Methoden zur Auswahl des optimalen Fließdiagramms für Trennungsverfahren werden verglichen, wobei gezeigt wird, daß die dynamische Programmierung mehr Vorteile bietet als die Anwendung der Graphentheorie.
Lecture presented at Euroanalysis I Conference, 28. 8.–1. 9. 1972 in Heidelberg. 相似文献
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ter Steege DH Smits M de Lange CA Westwood NP Peel JB Visscher L 《Faraday discussions》2000,(115):259-69; discussion 303-30
A (2 + 1) one-colour resonance-enhanced multiphoton ionisation study is carried out on the C 2 sigma- state of the ClO radical in the one-photon energy range 29,500-31,250 cm-1. The ClO radical is produced by one-photon photolysis of ClO2 employing 359.2 nm photons derived from a separate laser. In this way a significant concentration of vibrationally excited ClO in its spin-orbit split X 2 pi omega (omega = 3/2 or 1/2) electronic ground state is produced. In addition to mass-resolved excitation spectra, kinetic-energy resolved photoelectron spectra for the X 3 sigma-(v+)<--C 2 sigma-(v' = 3-5) transitions are measured. These transitions are not completely Frank-Condon diagonal, and indicate a decrease in bond length on removal of the Rydberg electron from the C 2 sigma- state. In addition to an unambiguous assignment of the C 2 sigma- state, valuable information is obtained on the degree of vibrational excitation with which the nascent ClO radical is formed in the photolysis of ClO2. Analysis of the photoelectron spectra is supported by Franck-Condon calculations based on potential energy curves either from experimental spectroscopic parameters, or obtained by theoretical ab initio methods. 相似文献
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De Muynck D Cloquet C Smits E de Wolff FA Quitté G Moens L Vanhaecke F 《Analytical and bioanalytical chemistry》2008,390(2):477-486
Archaeological samples originating from a cemetery of a Roman settlement, Pretorium Agrippinae (1st–3rd century A.D.), excavated near Valkenburg (The Netherlands) have been subjected to Pb isotopic analysis. The set
of samples analysed consisted of infant bone tissue and possible sources of bone lead, such as the surrounding soil, garum,
and lead objects (e.g., water pipes). After sample digestion with quantitative Pb recovery and subsequent quantitative and
pure isolation of lead, the Pb isotopic composition was determined via multicollector ICP–mass spectrometry. The Pb isotope
ratio results allowed distinction of three groups: bone, soil, and lead objects + garum. The 208Pb/206Pb ratio ranges were between 2.059 and 2.081 for the soils, between 2.067 and 2.085 for the bones, and between 2.087 and 2.088
for the lead objects. The garum sample is characterised by a 208Pb/206Pb ratio of 2.085. The bone group is situated on the mixing line between the soil and lead object groups, allowing the statement
that diagenesis is not the main cause of the Pb found in the bones.
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