Computed barrier heights for H+CH2O↔CH3O↔CH2OH
The barrier heights (including zero-point effects) for H+CH2O→CH3O and CH3O→CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction...
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| Veröffentlicht in: | The Journal of chemical physics 1993-02, Vol.98 (4), p.3076-3077 |
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| container_end_page | 3077 |
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| container_issue | 4 |
| container_start_page | 3076 |
| container_title | The Journal of chemical physics |
| container_volume | 98 |
| creator | WALCH, S. P |
| description | The barrier heights (including zero-point effects) for H+CH2O→CH3O and CH3O→CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol. |
| doi_str_mv | 10.1063/1.464134 |
| format | Article |
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P</creatorcontrib><title>Computed barrier heights for H+CH2O↔CH3O↔CH2OH</title><title>The Journal of chemical physics</title><description>The barrier heights (including zero-point effects) for H+CH2O→CH3O and CH3O→CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.</description><subject>Atomic and molecular physics</subject><subject>Electron correlation calculations for atoms and molecules</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1993</creationdate><recordtype>article</recordtype><recordid>eNo9j01KxDAYQIMoWEfBI3ThQpCO35cvf11KUSsMdKPrkqaJU5mxJakLL-AJPKEnUam4epvHg8fYOcIaQdE1roUSSOKAZQimLLQq4ZBlAByLUoE6ZicpvQAAai4yxqtxP73Nvs87G-PgY771w_N2TnkYY15fVTVvvj4-q5oW8KY-ZUfB7pI_--OKPd3dPlZ1sWnuH6qbTeGI87mQpDx1hoJB54G04Fpyo3TfCxGMkQpEz40VWssgPZToZSd56QkR0PeOVuxy6bo4phR9aKc47G18bxHa39cW2-X1R71Y1MkmZ3ch2lc3pH9fKCoFKvoGnu1QhA</recordid><startdate>19930215</startdate><enddate>19930215</enddate><creator>WALCH, S. P</creator><general>American Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19930215</creationdate><title>Computed barrier heights for H+CH2O↔CH3O↔CH2OH</title><author>WALCH, S. P</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c322t-536e3b83f81ce03742752867dd44f885604d28a4775f5e091e5b529e31101edc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1993</creationdate><topic>Atomic and molecular physics</topic><topic>Electron correlation calculations for atoms and molecules</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>WALCH, S. P</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>WALCH, S. P</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computed barrier heights for H+CH2O↔CH3O↔CH2OH</atitle><jtitle>The Journal of chemical physics</jtitle><date>1993-02-15</date><risdate>1993</risdate><volume>98</volume><issue>4</issue><spage>3076</spage><epage>3077</epage><pages>3076-3077</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The barrier heights (including zero-point effects) for H+CH2O→CH3O and CH3O→CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.464134</doi><tpages>2</tpages></addata></record> |
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| ispartof | The Journal of chemical physics, 1993-02, Vol.98 (4), p.3076-3077 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_464134 |
| source | AIP Digital Archive |
| subjects | Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Computed barrier heights for H+CH2O↔CH3O↔CH2OH |
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