Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory
Binding energies including valence-shell electron correlation are obtained from many-body perturbation theory (MBPT) for diborane, borane carbonyl, and borazane. Results are given for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding ene...
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| Veröffentlicht in: | J. Am. Chem. Soc.; (United States) 1979-05, Vol.101 (11), p.2856-2862 |
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| container_issue | 11 |
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| container_title | J. Am. Chem. Soc.; (United States) |
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| creator | Redmon, Lynn T Purvis, George D Bartlett, Rodney J |
| description | Binding energies including valence-shell electron correlation are obtained from many-body perturbation theory (MBPT) for diborane, borane carbonyl, and borazane. Results are given for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding energies (-..delta..E) are found to be (respectively) 35, 21, and 30 kcal/mol. Correlation effects account for 48, 62, and 32% of the binding. The size-consistent nature of the MBPT method enables the computation of enthalpies of reaction for four different reactions involving monoborane, diborane, carbon monoxide, and borane carbonyl. When the theoretical values are corrected for vibrational zero-point energies and the experimental data are adjusted for temperature effects, the results agree (within 5%) and thus confirm the set of experimental enthalpies corresponding to ..delta..H (300/sup 0/C) = -34 kcal/mol for the association reaction yielding diborane. The result for the binding energy of borazane constitutes a prediction in the absence of an experimental value. |
| doi_str_mv | 10.1021/ja00505a009 |
| format | Article |
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Results are given for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding energies (-..delta..E) are found to be (respectively) 35, 21, and 30 kcal/mol. Correlation effects account for 48, 62, and 32% of the binding. The size-consistent nature of the MBPT method enables the computation of enthalpies of reaction for four different reactions involving monoborane, diborane, carbon monoxide, and borane carbonyl. When the theoretical values are corrected for vibrational zero-point energies and the experimental data are adjusted for temperature effects, the results agree (within 5%) and thus confirm the set of experimental enthalpies corresponding to ..delta..H (300/sup 0/C) = -34 kcal/mol for the association reaction yielding diborane. The result for the binding energy of borazane constitutes a prediction in the absence of an experimental value.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja00505a009</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>400201 - Chemical & Physicochemical Properties ; AMMONIA ; BINDING ENERGY ; BORANES ; BORON COMPOUNDS ; BORON HYDRIDES ; CALCULATION METHODS ; CARBON COMPOUNDS ; CARBON MONOXIDE ; CARBON OXIDES ; CARBONYLS ; CHALCOGENIDES ; CHEMICAL REACTION KINETICS ; CHEMICAL REACTIONS ; DATA ; DATA FORMS ; ENERGY ; ENTHALPY ; EXPERIMENTAL DATA ; HYDRIDES ; HYDROGEN COMPOUNDS ; INFORMATION ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; ISOLATED VALUES ; KINETICS ; MECHANICS ; NITROGEN COMPOUNDS ; NITROGEN HYDRIDES ; NUMERICAL DATA ; OXIDES ; OXYGEN COMPOUNDS ; PERTURBATION THEORY ; PHYSICAL PROPERTIES ; QUANTUM MECHANICS ; REACTION KINETICS ; THERMODYNAMIC PROPERTIES</subject><ispartof>J. Am. Chem. Soc.; (United States), 1979-05, Vol.101 (11), p.2856-2862</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a328t-67df2f139377e7606987ef414809188ad2e462cdece0b2e09ae276e8113bc8023</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ja00505a009$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ja00505a009$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,885,2765,27076,27924,27925,56738,56788</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/6102197$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Redmon, Lynn T</creatorcontrib><creatorcontrib>Purvis, George D</creatorcontrib><creatorcontrib>Bartlett, Rodney J</creatorcontrib><creatorcontrib>Battelle Columbus Labs., OH</creatorcontrib><title>Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory</title><title>J. Am. Chem. Soc.; (United States)</title><addtitle>J. Am. Chem. Soc</addtitle><description>Binding energies including valence-shell electron correlation are obtained from many-body perturbation theory (MBPT) for diborane, borane carbonyl, and borazane. Results are given for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding energies (-..delta..E) are found to be (respectively) 35, 21, and 30 kcal/mol. Correlation effects account for 48, 62, and 32% of the binding. The size-consistent nature of the MBPT method enables the computation of enthalpies of reaction for four different reactions involving monoborane, diborane, carbon monoxide, and borane carbonyl. When the theoretical values are corrected for vibrational zero-point energies and the experimental data are adjusted for temperature effects, the results agree (within 5%) and thus confirm the set of experimental enthalpies corresponding to ..delta..H (300/sup 0/C) = -34 kcal/mol for the association reaction yielding diborane. The result for the binding energy of borazane constitutes a prediction in the absence of an experimental value.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>AMMONIA</subject><subject>BINDING ENERGY</subject><subject>BORANES</subject><subject>BORON COMPOUNDS</subject><subject>BORON HYDRIDES</subject><subject>CALCULATION METHODS</subject><subject>CARBON COMPOUNDS</subject><subject>CARBON MONOXIDE</subject><subject>CARBON OXIDES</subject><subject>CARBONYLS</subject><subject>CHALCOGENIDES</subject><subject>CHEMICAL REACTION KINETICS</subject><subject>CHEMICAL REACTIONS</subject><subject>DATA</subject><subject>DATA FORMS</subject><subject>ENERGY</subject><subject>ENTHALPY</subject><subject>EXPERIMENTAL DATA</subject><subject>HYDRIDES</subject><subject>HYDROGEN COMPOUNDS</subject><subject>INFORMATION</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>ISOLATED VALUES</subject><subject>KINETICS</subject><subject>MECHANICS</subject><subject>NITROGEN COMPOUNDS</subject><subject>NITROGEN HYDRIDES</subject><subject>NUMERICAL DATA</subject><subject>OXIDES</subject><subject>OXYGEN COMPOUNDS</subject><subject>PERTURBATION THEORY</subject><subject>PHYSICAL PROPERTIES</subject><subject>QUANTUM MECHANICS</subject><subject>REACTION KINETICS</subject><subject>THERMODYNAMIC PROPERTIES</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1979</creationdate><recordtype>article</recordtype><recordid>eNpt0E1LxDAQBuAgCq6rJ_9A8OJBq0naJulx8RsWFVQ8hjSdull3kyXJgvXX27UiHrzMMC8PAzMIHVJyRgmj53NNSEnKvlZbaERLRrKSMr6NRoQQlgnJ8120F-O8Hwsm6QitJsasg06Aa-sa694wOAhvFiL2LW5s7YN2cIqHjo0OtXfd4hRr13yHn5u4gQRhaR30WYeX2nVZ7ZsOryCkdah1st7hNAMfun200-pFhIOfPkYv11fPF7fZ9OHm7mIyzXTOZMq4aFrW0rzKhQDBCa-kgLaghSQVlVI3DArOTAMGSM2AVBqY4CApzWsjCcvH6GjY62OyKhqbwMyMdw5MUnzzrUr06GRAJvgYA7RqFexSh05RojZG_flor7NB25jg45fq8K64yEWpnh-f1OUjK19ZUar73h8PXpuo5n4dXH_wv5u_APBuhMQ</recordid><startdate>19790501</startdate><enddate>19790501</enddate><creator>Redmon, Lynn T</creator><creator>Purvis, George D</creator><creator>Bartlett, Rodney J</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19790501</creationdate><title>Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory</title><author>Redmon, Lynn T ; Purvis, George D ; Bartlett, Rodney J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a328t-67df2f139377e7606987ef414809188ad2e462cdece0b2e09ae276e8113bc8023</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1979</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>AMMONIA</topic><topic>BINDING ENERGY</topic><topic>BORANES</topic><topic>BORON COMPOUNDS</topic><topic>BORON HYDRIDES</topic><topic>CALCULATION METHODS</topic><topic>CARBON COMPOUNDS</topic><topic>CARBON MONOXIDE</topic><topic>CARBON OXIDES</topic><topic>CARBONYLS</topic><topic>CHALCOGENIDES</topic><topic>CHEMICAL REACTION KINETICS</topic><topic>CHEMICAL REACTIONS</topic><topic>DATA</topic><topic>DATA FORMS</topic><topic>ENERGY</topic><topic>ENTHALPY</topic><topic>EXPERIMENTAL DATA</topic><topic>HYDRIDES</topic><topic>HYDROGEN COMPOUNDS</topic><topic>INFORMATION</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>ISOLATED VALUES</topic><topic>KINETICS</topic><topic>MECHANICS</topic><topic>NITROGEN COMPOUNDS</topic><topic>NITROGEN HYDRIDES</topic><topic>NUMERICAL DATA</topic><topic>OXIDES</topic><topic>OXYGEN COMPOUNDS</topic><topic>PERTURBATION THEORY</topic><topic>PHYSICAL PROPERTIES</topic><topic>QUANTUM MECHANICS</topic><topic>REACTION KINETICS</topic><topic>THERMODYNAMIC PROPERTIES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Redmon, Lynn T</creatorcontrib><creatorcontrib>Purvis, George D</creatorcontrib><creatorcontrib>Bartlett, Rodney J</creatorcontrib><creatorcontrib>Battelle Columbus Labs., OH</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Am. Chem. Soc.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Redmon, Lynn T</au><au>Purvis, George D</au><au>Bartlett, Rodney J</au><aucorp>Battelle Columbus Labs., OH</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory</atitle><jtitle>J. Am. Chem. Soc.; (United States)</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>1979-05-01</date><risdate>1979</risdate><volume>101</volume><issue>11</issue><spage>2856</spage><epage>2862</epage><pages>2856-2862</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><abstract>Binding energies including valence-shell electron correlation are obtained from many-body perturbation theory (MBPT) for diborane, borane carbonyl, and borazane. Results are given for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding energies (-..delta..E) are found to be (respectively) 35, 21, and 30 kcal/mol. Correlation effects account for 48, 62, and 32% of the binding. The size-consistent nature of the MBPT method enables the computation of enthalpies of reaction for four different reactions involving monoborane, diborane, carbon monoxide, and borane carbonyl. When the theoretical values are corrected for vibrational zero-point energies and the experimental data are adjusted for temperature effects, the results agree (within 5%) and thus confirm the set of experimental enthalpies corresponding to ..delta..H (300/sup 0/C) = -34 kcal/mol for the association reaction yielding diborane. The result for the binding energy of borazane constitutes a prediction in the absence of an experimental value.</abstract><cop>United States</cop><pub>American Chemical Society</pub><doi>10.1021/ja00505a009</doi><tpages>7</tpages></addata></record> |
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| source | American Chemical Society Journals |
| subjects | 400201 - Chemical & Physicochemical Properties AMMONIA BINDING ENERGY BORANES BORON COMPOUNDS BORON HYDRIDES CALCULATION METHODS CARBON COMPOUNDS CARBON MONOXIDE CARBON OXIDES CARBONYLS CHALCOGENIDES CHEMICAL REACTION KINETICS CHEMICAL REACTIONS DATA DATA FORMS ENERGY ENTHALPY EXPERIMENTAL DATA HYDRIDES HYDROGEN COMPOUNDS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ISOLATED VALUES KINETICS MECHANICS NITROGEN COMPOUNDS NITROGEN HYDRIDES NUMERICAL DATA OXIDES OXYGEN COMPOUNDS PERTURBATION THEORY PHYSICAL PROPERTIES QUANTUM MECHANICS REACTION KINETICS THERMODYNAMIC PROPERTIES |
| title | Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory |
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