The liquid structure of haloforms CHCl3 and CHBr3
New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl(3), and bromoform, CHBr(3). Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bo...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2010-10, Vol.22 (40), p.404211-404211 |
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| container_end_page | 404211 |
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| container_issue | 40 |
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| container_title | Journal of physics. Condensed matter |
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| creator | Pothoczki, Szilvia Temleitner, László Kohara, Shinji Jóvári, Pál Pusztai, László |
| description | New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl(3), and bromoform, CHBr(3). Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations. |
| doi_str_mv | 10.1088/0953-8984/22/40/404211 |
| format | Article |
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Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. 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Condensed matter</title><addtitle>J Phys Condens Matter</addtitle><description>New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl(3), and bromoform, CHBr(3). Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations.</description><subject>Approximation</subject><subject>Chloroform</subject><subject>Chloroform - chemistry</subject><subject>Computer Simulation</subject><subject>Condensed matter</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Correlation</subject><subject>Exact sciences and technology</subject><subject>Liquids</subject><subject>Mathematical models</subject><subject>Models, Molecular</subject><subject>Molecular liquids</subject><subject>Monte Carlo Method</subject><subject>Neutron Diffraction</subject><subject>Physics</subject><subject>Radial distribution</subject><subject>Reference systems</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Studies of specific liquid structures</subject><subject>Trihalomethanes - chemistry</subject><subject>X-Ray Absorption Spectroscopy</subject><subject>X-Ray Diffraction</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqNkUFLw0AQhRdRbK3-hZKLeIrd3ZlNdo8a1AoFLxW8Ldtkl0aSJt1NDv57E1r1oAdhYAbmm-HxHiFzRm8ZlXJBlYBYKokLzhdIh0LO2AmZMkhYnKB8OyXTb2hCLkJ4p5SiBDwnE85AJiLlU8LWWxtV5b4viyh0vs-73tuocdHWVI1rfB2ibJlVEJldMUz3Hi7JmTNVsFfHPiOvjw_rbBmvXp6es7tVXILgXSxUggjcqA2CA5oallKBNje5QYYK6SB00MeZcRKEKiRIIQuWFxakMY7DjNwc_ra-2fc2dLouQ26ryuxs0wctRYJU8pT-gxSJwlHOjMyPZL-pbaFbX9bGf-gvPwbg-giYkJvKebPLy_DDAfBUifERO3Bl035vGdVjNnq0XY-2a841Un3IZriJf9_8zeq2cPAJZneIEw</recordid><startdate>20101013</startdate><enddate>20101013</enddate><creator>Pothoczki, Szilvia</creator><creator>Temleitner, László</creator><creator>Kohara, Shinji</creator><creator>Jóvári, Pál</creator><creator>Pusztai, László</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20101013</creationdate><title>The liquid structure of haloforms CHCl3 and CHBr3</title><author>Pothoczki, Szilvia ; Temleitner, László ; Kohara, Shinji ; Jóvári, Pál ; Pusztai, László</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i352t-5964432a9b43f307a17054ecaca41494013609521af8359d83858d1cde38aaf23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Approximation</topic><topic>Chloroform</topic><topic>Chloroform - chemistry</topic><topic>Computer Simulation</topic><topic>Condensed matter</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Correlation</topic><topic>Exact sciences and technology</topic><topic>Liquids</topic><topic>Mathematical models</topic><topic>Models, Molecular</topic><topic>Molecular liquids</topic><topic>Monte Carlo Method</topic><topic>Neutron Diffraction</topic><topic>Physics</topic><topic>Radial distribution</topic><topic>Reference systems</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Studies of specific liquid structures</topic><topic>Trihalomethanes - chemistry</topic><topic>X-Ray Absorption Spectroscopy</topic><topic>X-Ray Diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pothoczki, Szilvia</creatorcontrib><creatorcontrib>Temleitner, László</creatorcontrib><creatorcontrib>Kohara, Shinji</creatorcontrib><creatorcontrib>Jóvári, Pál</creatorcontrib><creatorcontrib>Pusztai, László</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of physics. 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Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><pmid>21386572</pmid><doi>10.1088/0953-8984/22/40/404211</doi><tpages>1</tpages></addata></record> |
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| subjects | Approximation Chloroform Chloroform - chemistry Computer Simulation Condensed matter Condensed matter: structure, mechanical and thermal properties Correlation Exact sciences and technology Liquids Mathematical models Models, Molecular Molecular liquids Monte Carlo Method Neutron Diffraction Physics Radial distribution Reference systems Structure of solids and liquids crystallography Studies of specific liquid structures Trihalomethanes - chemistry X-Ray Absorption Spectroscopy X-Ray Diffraction |
| title | The liquid structure of haloforms CHCl3 and CHBr3 |
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