Intermolecular potential for thermal H2O-He collisions
Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental...
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| Veröffentlicht in: | The Journal of chemical physics 1988-08, Vol.89 (3), p.1401-1407 |
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| container_end_page | 1407 |
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| container_issue | 3 |
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| container_title | The Journal of chemical physics |
| container_volume | 89 |
| creator | Palma, Amedeo Green, Sheldon Defrees, D. J. Mclean, A. D. |
| description | Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates. |
| doi_str_mv | 10.1063/1.455139 |
| format | Article |
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Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.455139</identifier><identifier>PMID: 11538473</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Legacy CDMS: American Institute of Physics</publisher><subject>Atomic and molecular collision processes and interactions ; Atomic And Molecular Physics ; Chemical Phenomena ; Chemistry, Physical ; Energy Transfer ; Exact sciences and technology ; Helium - chemistry ; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions ; Models, Molecular ; Physics ; Space life sciences ; Water - chemistry</subject><ispartof>The Journal of chemical physics, 1988-08, Vol.89 (3), p.1401-1407</ispartof><rights>1989 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c329t-7b943c9c662f6c25aa30aad4135cfe35cb31c0c27c8c7f346ee0e04aaca0e9153</citedby><cites>FETCH-LOGICAL-c329t-7b943c9c662f6c25aa30aad4135cfe35cb31c0c27c8c7f346ee0e04aaca0e9153</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7192192$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/11538473$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Palma, Amedeo</creatorcontrib><creatorcontrib>Green, Sheldon</creatorcontrib><creatorcontrib>Defrees, D. J.</creatorcontrib><creatorcontrib>Mclean, A. D.</creatorcontrib><title>Intermolecular potential for thermal H2O-He collisions</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.</description><subject>Atomic and molecular collision processes and interactions</subject><subject>Atomic And Molecular Physics</subject><subject>Chemical Phenomena</subject><subject>Chemistry, Physical</subject><subject>Energy Transfer</subject><subject>Exact sciences and technology</subject><subject>Helium - chemistry</subject><subject>Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions</subject><subject>Models, Molecular</subject><subject>Physics</subject><subject>Space life sciences</subject><subject>Water - chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1988</creationdate><recordtype>article</recordtype><sourceid>CYI</sourceid><sourceid>EIF</sourceid><recordid>eNpF0EFLwzAUB_AgiptT8AOI9CDipfMladPkKEPdYLCLnsNblmIlbWbSHvz2RloUwksgP_48_oRcU1hSEPyRLouypFydkDkFqfJKKDglcwBGcyVAzMhFjJ8AQCtWnJMZpSWXRcXnRGy63obWO2sGhyE7-t52fYMuq33I-o_0l95rtsvXNjPeuSY2vouX5KxGF-3VdC_I-8vz22qdb3evm9XTNjecqT6v9qrgRhkhWC0MKxE5IB4KyktT2zT2nBowrDLSVDUvhLVgoUA0CFalJRfkfsw9Bv812NjrtonGOoed9UPUlZSMlYwn-DBCE3yMwdb6GJoWw7emoH870lSPHSV6O2UO-9Ye_uFUSgJ3E8Bo0NUBO9PEP1dRxdJJ7GZkHUbUXR-ipkpKgFKqFPMDIbB1HA</recordid><startdate>19880801</startdate><enddate>19880801</enddate><creator>Palma, Amedeo</creator><creator>Green, Sheldon</creator><creator>Defrees, D. 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J.</creatorcontrib><creatorcontrib>Mclean, A. D.</creatorcontrib><collection>NASA Scientific and Technical Information</collection><collection>NASA Technical Reports Server</collection><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Palma, Amedeo</au><au>Green, Sheldon</au><au>Defrees, D. J.</au><au>Mclean, A. D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Intermolecular potential for thermal H2O-He collisions</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>1988-08-01</date><risdate>1988</risdate><volume>89</volume><issue>3</issue><spage>1401</spage><epage>1407</epage><pages>1401-1407</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.</abstract><cop>Legacy CDMS</cop><pub>American Institute of Physics</pub><pmid>11538473</pmid><doi>10.1063/1.455139</doi><tpages>7</tpages></addata></record> |
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| ispartof | The Journal of chemical physics, 1988-08, Vol.89 (3), p.1401-1407 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_78822523 |
| source | MEDLINE; AIP Digital Archive; NASA Technical Reports Server |
| subjects | Atomic and molecular collision processes and interactions Atomic And Molecular Physics Chemical Phenomena Chemistry, Physical Energy Transfer Exact sciences and technology Helium - chemistry Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Models, Molecular Physics Space life sciences Water - chemistry |
| title | Intermolecular potential for thermal H2O-He collisions |
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