X-ray diffraction study of liquid chloroform

Bertagnolli, Helmut; Leicht, D.O.; Zeidler, Manfred

doi:10.1080/00268977800100131

Cited by 34 publications

(9 citation statements)

References 7 publications

(11 reference statements)

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“…In this work we examined the short range order of liquid chloroform at room temperature. For this task we reproduced simultaneously four different types of experimental data, namely the neutron scattering experiments of CHCl 3 (natural abundance) (I) [10], CDCl 3 (II) [11] and the zero mixture CHCl 3/CDCl3 (III) [13], as weU as the Xray scattering experiments of CHCl 3 (IV) [14]. The roman numerals in brackets are used as abbreviations for the different experiments.…”

Section: Simulation Parameters and Resultsmentioning

confidence: 99%

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Structure Investigations of Liquid Chloroform by Statistical‐Mechanical Calculations and Reverse Monte Carlo Simulation

Bertagnolli

Goller

Zweier

1995

Ber Bunsenges Phys Chem

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The structure of liquid chloroform at 298 K is determined with Reverse Monte Carlo simulations. Three independent neutron and one X-ray scattering experiments are fitted simultaneously to obtain higher evidence in the structural results. The structure is described in form of atom pair correlation and angular distribution functions. Furthermore, the atom pair correlation functions are used to calculate a probability that gives the spatial correlation of atoms of neighbouring molecules around a center molecule. The results are compared with Molecular Dynamics simulations of chloroform from literature and a very good agreement between both methods is found. The aim to reproduce experimental results with statistical mechanical calculations based on site-site Ornstein Zernike (SSOZ or RISM) theory in combination with the HNC closure fails. The comparison between statistical mechanical calculations and simulations reveals the unability of the SSOZ theory to describe the short range order of liquid chloroform. SSOZ theory predicts correlations of the hydrogen atom at short distances which clearly are not possible in the real liquid. Ber. Bunsenges. Phys. Chem. 99, lJ68~lJ78 (1995) No. 10 ee) VCH Verlagsgesellschaft mbH, D-69451 Weinheim, 1995 0005-902//95/101O-lJ68 s 10.

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Section: Simulation Parameters and Resultsmentioning

confidence: 99%

“…In early years one of the authors (H. BertagnolIi) was involved in performing five independent neutron scattering experiments on liquid CHCI 3 (natural abundance), CDCI 3 , CD 35C1 3 , CD 37CI 3 and the zero-mixture CHCI 3/CDCI3 [10][11][12][13]. Furthermore the structure of chloroform was investigated by X-ray diffraction [14].…”

Section: Introductionmentioning

confidence: 99%

Structure Investigations of Liquid Chloroform by Statistical‐Mechanical Calculations and Reverse Monte Carlo Simulation

Bertagnolli

Goller

Zweier

1995

Ber Bunsenges Phys Chem

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“…Powles [8,9] has discussed these in detail, therefore we shall recall only the basic formulae. In an idealized experiment the differential cross section (da/df2)i d is obtained as an integral over the double differential cross section dc~ = S df~ &o doo (1) where the integration is performed at constant momentum transfer (x = k 0-k) over all energy transfers, hco=Eo-E. (k 0 and E 0 are respectively the wavevector and the energy of the incident neutron, k and E those of the neutron scattered in the direction 2t%) In a real experiment however, the situation is quite different : the integration is performed at constant scattering angle as defined by the detector position. The detector itself has an energy dependent efficiency and often (as on D4) the detector law is of the type…”

Section: Data Correctionsmentioning

confidence: 99%

The complete set of atom pair correlation functions of liquid chloroform as obtained from a final neutron scattering experiment with H/D isotopic substitution

Bertagnolli

Chieux

1984

Molecular Physics

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A neutron scattering experiment has been performed on a CHCI3/CDCI3 sample with zero coherent scattering length for hydrogen. The study performed at 20°C with two different wavelengths (0.7 and 0.5 A) allowed a detailed investigation of the data analysis procedure. In particular the inelasticity correction to self scattering has been computed on the basis of monoatomic gas model. One has also found that in the case of strong inelasticity the multiple scattering became angular dependent. The fully corrected coherent differential cross section was separated into an intra-and an intermolecular part from which the molecular parameters were determined.Combining the intermolecular contribution of CHC1JCDC13 with the results of experiments on CDCI3, CD ~5C1~, CD 87C13 and CHC13 and using the known C-C atom pair correlation function, the complete set of atom pair correlation functions were computed and the most probable orientation between two chloroform molecules in the liquid phase was investigated. The most satisfactory figuration discovered up to now is one in which the molecule dipole axes are inclined with respect to each other and the hydrogen atom is tilted toward the hollow between two chlorine atoms of the next molecule.

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“…In the 1970-s Bertagnolli and coworkers investigated simple molecular liquids, especially chloroform 18,19 , by neutron diffraction using isotopic substitution and by X-ray diffraction 20 . They attempted to extract information on partial radial distribution functions (prdf) by separating the radial distribution function, obtained by Fourier-transformation of the coherent differential cross section, into intra and intermolecular parts, wherever it seemed feasible.…”

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The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

Gereben

Pusztai

2013

The Journal of Chemical Physics

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The liquid structure of tetrachloroethene has been investigated on the basis of measured neutron and X-ray scattering structure factors, applying molecular dynamics simulations and reverse Monte Carlo (RMC) modeling with flexible molecules and interatomic potentials. As no complete all-atom force field parameter set could be found for this planar molecule, the closest matching OPLS-AA intra-molecular parameter set was improved by equilibrium bond length and angle parameters coming from electron diffraction experiments [Karle, I. L.; Karle, J. J. Chem. Phys. 1952, 20 63]. In addition, four different intra-molecular charge distribution sets were tried, so in total, eight different molecular dynamics simulations were performed. The best parameter set was selected by calculating the mean square difference between the calculated total structure 2 factors and the corresponding experimental data. The best parameter set proved to be the one that uses the electron diffraction based intra-molecular parameters and the charges q C =0.1 and q Cl =-0.05. The structure was further successfully refined by applying RMC computer modeling with flexible molecules that were kept together by interatomic potentials. Correlation functions concerning the orientation of molecular axes and planes were also determined. They reveal that the molecules closest to each other exclusively prefer the parallel orientation of both the molecular axes and planes. Molecules forming the first maximum of the center-center distribution have a preference for <30 º and >60 º axis orientation and >60 º molecular plane arrangement. A second coordination sphere at ~11 Å and a very small third one at ~16 Å can be found as well, without preference for any axis or plane orientation.

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X-ray diffraction study of liquid chloroform

Cited by 34 publications

References 7 publications

Structure Investigations of Liquid Chloroform by Statistical‐Mechanical Calculations and Reverse Monte Carlo Simulation

Structure Investigations of Liquid Chloroform by Statistical‐Mechanical Calculations and Reverse Monte Carlo Simulation

The complete set of atom pair correlation functions of liquid chloroform as obtained from a final neutron scattering experiment with H/D isotopic substitution

The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

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