A computer simulation study for model liquid ammonia-time correlation functions
Time correlation functions for liquid ammonia using an intermolecular potential model developed recently (Mansour and Murad, 1987) are reported. The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Ma...
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| Veröffentlicht in: | Molecular physics 1988-11, Vol.65 (4), p.785-795 |
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| container_end_page | 795 |
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| container_issue | 4 |
| container_start_page | 785 |
| container_title | Molecular physics |
| container_volume | 65 |
| creator | Mansour, K.A. Murad, S. Powles, J.G. |
| description | Time correlation functions for liquid ammonia using an intermolecular potential model developed recently (Mansour and Murad, 1987) are reported. The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Mansour and Murad 1987) to give an accurate representation of many measured thermodynamic and transport properties. The properties reported here include autocorrelation functions and correlation times for translational velocity, rotational velocity, force, torque, two re-orientational functions, and the self and distinct van Hove functions. Where possible the results obtained have been compared with experimental results. |
| doi_str_mv | 10.1080/00268978800101411 |
| format | Article |
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The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Mansour and Murad 1987) to give an accurate representation of many measured thermodynamic and transport properties. The properties reported here include autocorrelation functions and correlation times for translational velocity, rotational velocity, force, torque, two re-orientational functions, and the self and distinct van Hove functions. 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The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Mansour and Murad 1987) to give an accurate representation of many measured thermodynamic and transport properties. The properties reported here include autocorrelation functions and correlation times for translational velocity, rotational velocity, force, torque, two re-orientational functions, and the self and distinct van Hove functions. Where possible the results obtained have been compared with experimental results.</description><subject>Atomic and molecular physics</subject><subject>Effects of atomic and molecular interactions on electronic structure</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><subject>Time-dependent phenomena: excitation and relaxation processes, and reaction rates</subject><issn>0026-8976</issn><issn>1362-3028</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1988</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LxDAQhoMouK7-AG85eK1OmjZJwcsifsHCXvRc0nxAJGnWpEX235tlVy_iaYaZ55mBF6FrArcEBNwB1Ex0XAgAAqQh5AQtCGV1RaEWp2ix31cFYOfoIucPAGAFXKDNCqsYtvNkEs4uzF5OLo44T7PeYRsTDlEbj737nJ3GMoQ4OllNLpjipWSOvJ1HtW_yJTqz0mdzdaxL9P70-PbwUq03z68Pq3WlaM2nSoOyvNVi4MQyyYjsTGO1GWjLBihjSwnvhtZSDtTyThlgwgrKRTs0tZKULhE53FUp5pyM7bfJBZl2PYF-n0j_J5Hi3BycrcxKepvkqFz-FTkFStqmYPcHzI0lgCC_YvK6n-TOx_Tj0P-_fAMGC3Q4</recordid><startdate>19881101</startdate><enddate>19881101</enddate><creator>Mansour, K.A.</creator><creator>Murad, S.</creator><creator>Powles, J.G.</creator><general>Taylor & Francis Group</general><general>Taylor & Francis</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19881101</creationdate><title>A computer simulation study for model liquid ammonia-time correlation functions</title><author>Mansour, K.A. ; Murad, S. ; Powles, J.G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c327t-d0cf75d8b71f6a61a9e4fdeb356b0d8bf3179b5f3703f79ce068f83785b42ca33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1988</creationdate><topic>Atomic and molecular physics</topic><topic>Effects of atomic and molecular interactions on electronic structure</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><topic>Time-dependent phenomena: excitation and relaxation processes, and reaction rates</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mansour, K.A.</creatorcontrib><creatorcontrib>Murad, S.</creatorcontrib><creatorcontrib>Powles, J.G.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Molecular physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mansour, K.A.</au><au>Murad, S.</au><au>Powles, J.G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A computer simulation study for model liquid ammonia-time correlation functions</atitle><jtitle>Molecular physics</jtitle><date>1988-11-01</date><risdate>1988</risdate><volume>65</volume><issue>4</issue><spage>785</spage><epage>795</epage><pages>785-795</pages><issn>0026-8976</issn><eissn>1362-3028</eissn><coden>MOPHAM</coden><abstract>Time correlation functions for liquid ammonia using an intermolecular potential model developed recently (Mansour and Murad, 1987) are reported. The potential model which consists of a Lennard-Jones central part, a point dipole and quadrupole and dipole polarizability (multi-body) has been found (Mansour and Murad 1987) to give an accurate representation of many measured thermodynamic and transport properties. The properties reported here include autocorrelation functions and correlation times for translational velocity, rotational velocity, force, torque, two re-orientational functions, and the self and distinct van Hove functions. Where possible the results obtained have been compared with experimental results.</abstract><cop>London</cop><pub>Taylor & Francis Group</pub><doi>10.1080/00268978800101411</doi><tpages>11</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0026-8976 |
| ispartof | Molecular physics, 1988-11, Vol.65 (4), p.785-795 |
| issn | 0026-8976 1362-3028 |
| language | eng |
| recordid | cdi_pascalfrancis_primary_7303154 |
| source | Taylor & Francis Current Content Access |
| subjects | Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Time-dependent phenomena: excitation and relaxation processes, and reaction rates |
| title | A computer simulation study for model liquid ammonia-time correlation functions |
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