An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene
A general model to describe intermolecular potential functions for weakly bound molecular complexes is described. The model is designed to be complex enough to reproduce many observed details of van der Waals molecules, yet be simple enough that the required input data are readily available. The dis...
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| Veröffentlicht in: | The Journal of chemical physics 1991-02, Vol.94 (4), p.2781-2793 |
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| container_title | The Journal of chemical physics |
| container_volume | 94 |
| creator | MUENTER, J. S |
| description | A general model to describe intermolecular potential functions for weakly bound molecular complexes is described. The model is designed to be complex enough to reproduce many observed details of van der Waals molecules, yet be simple enough that the required input data are readily available. The distributed multipole picture of monomer charge distributions is used to calculate electrostatic energies and atom–atom Lennard-Jones terms describe repulsion and dispersion. The individual atom C6 coefficients are derived from long-range molecular C6 values and the C12 coefficients are based on conventional van der Waals atomic radii. This model is applied to (HCCH)2, (CO2)2, and HCCH–CO2. The resulting potential functions are compared in detail, with particular emphasis placed on understanding why (HCCH)2 and (CO2)2 have such different structures. |
| doi_str_mv | 10.1063/1.459855 |
| format | Article |
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S</creatorcontrib><title>An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene</title><title>The Journal of chemical physics</title><description>A general model to describe intermolecular potential functions for weakly bound molecular complexes is described. The model is designed to be complex enough to reproduce many observed details of van der Waals molecules, yet be simple enough that the required input data are readily available. The distributed multipole picture of monomer charge distributions is used to calculate electrostatic energies and atom–atom Lennard-Jones terms describe repulsion and dispersion. The individual atom C6 coefficients are derived from long-range molecular C6 values and the C12 coefficients are based on conventional van der Waals atomic radii. This model is applied to (HCCH)2, (CO2)2, and HCCH–CO2. 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S</creator><general>American Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19910215</creationdate><title>An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene</title><author>MUENTER, J. S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c284t-a2c3d2bdf15beda9d9379fbfe23106c76383ce59380dee296a0bc1ca1d5691e33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1991</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>ACETYLENE</topic><topic>ADDUCTS</topic><topic>ALKYNES</topic><topic>Atomic and molecular collision processes and interactions</topic><topic>Atomic and molecular physics</topic><topic>BINDING ENERGY</topic><topic>CARBON COMPOUNDS</topic><topic>CARBON DIOXIDE</topic><topic>CARBON OXIDES</topic><topic>CHALCOGENIDES</topic><topic>CHARGE DISTRIBUTION</topic><topic>COMPLEXES</topic><topic>DIMERS</topic><topic>ENERGY</topic><topic>Exact sciences and technology</topic><topic>HYDROCARBONS</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions</topic><topic>INTERMOLECULAR FORCES</topic><topic>ORGANIC COMPOUNDS</topic><topic>OXIDES</topic><topic>OXYGEN COMPOUNDS</topic><topic>Physics</topic><topic>VAN DER WAALS FORCES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>MUENTER, J. S</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>MUENTER, J. S</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene</atitle><jtitle>The Journal of chemical physics</jtitle><date>1991-02-15</date><risdate>1991</risdate><volume>94</volume><issue>4</issue><spage>2781</spage><epage>2793</epage><pages>2781-2793</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A general model to describe intermolecular potential functions for weakly bound molecular complexes is described. The model is designed to be complex enough to reproduce many observed details of van der Waals molecules, yet be simple enough that the required input data are readily available. The distributed multipole picture of monomer charge distributions is used to calculate electrostatic energies and atom–atom Lennard-Jones terms describe repulsion and dispersion. The individual atom C6 coefficients are derived from long-range molecular C6 values and the C12 coefficients are based on conventional van der Waals atomic radii. This model is applied to (HCCH)2, (CO2)2, and HCCH–CO2. The resulting potential functions are compared in detail, with particular emphasis placed on understanding why (HCCH)2 and (CO2)2 have such different structures.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.459855</doi><tpages>13</tpages></addata></record> |
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| ispartof | The Journal of chemical physics, 1991-02, Vol.94 (4), p.2781-2793 |
| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | AIP Digital Archive |
| subjects | 400201 - Chemical & Physicochemical Properties ACETYLENE ADDUCTS ALKYNES Atomic and molecular collision processes and interactions Atomic and molecular physics BINDING ENERGY CARBON COMPOUNDS CARBON DIOXIDE CARBON OXIDES CHALCOGENIDES CHARGE DISTRIBUTION COMPLEXES DIMERS ENERGY Exact sciences and technology HYDROCARBONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions INTERMOLECULAR FORCES ORGANIC COMPOUNDS OXIDES OXYGEN COMPOUNDS Physics VAN DER WAALS FORCES |
| title | An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene |
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