Quantum Monte Carlo calculations of the dimerization energy of borane
Accurate thermodynamic data are required to improve the performance of chemical hydrides that are potential hydrogen storage materials. Boron compounds are among the most interesting candidates. However, different experimental measurements of the borane dimerization energy resulted in a rather wide...
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Veröffentlicht in: | The Journal of chemical physics 2011-09, Vol.135 (9), p.094503-094503-5 |
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description | Accurate thermodynamic data are required to improve the performance of chemical hydrides that are potential hydrogen storage materials. Boron compounds are among the most interesting candidates. However, different experimental measurements of the borane dimerization energy resulted in a rather wide range (−34.3 to −39.1) ± 2 kcal/mol. Diffusion Monte Carlo (DMC) simulations usually recover more than 95% of the correlation energy, so energy differences rely less on error cancellation than other methods. DMC energies of BH3, B2H6, BH3CO, CO, and BH2+ allowed us to predict the borane dimerization energy, both via the direct process and indirect processes such as the dissociation of BH3CO. Our De = −43.12(8) kcal/mol, corrected for the zero point energy evaluated by considering the anharmonic contributions, results in a borane dimerization energy of −36.59(8) kcal/mol. The process via the dissociation of BH3CO gives −34.5(2) kcal/mol. Overall, our values suggest a slightly less De than the most recent W4 estimate De = −44.47 kcal/mol [A. Karton and J. M. L. Martin, J. Phys. Chem. A 111, 5936 (2007)]. Our results show that reliable thermochemical data for boranes can be predicted by fixed node (FN)-DMC calculations. |
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Boron compounds are among the most interesting candidates. However, different experimental measurements of the borane dimerization energy resulted in a rather wide range (−34.3 to −39.1) ± 2 kcal/mol. Diffusion Monte Carlo (DMC) simulations usually recover more than 95% of the correlation energy, so energy differences rely less on error cancellation than other methods. DMC energies of BH3, B2H6, BH3CO, CO, and BH2+ allowed us to predict the borane dimerization energy, both via the direct process and indirect processes such as the dissociation of BH3CO. Our De = −43.12(8) kcal/mol, corrected for the zero point energy evaluated by considering the anharmonic contributions, results in a borane dimerization energy of −36.59(8) kcal/mol. The process via the dissociation of BH3CO gives −34.5(2) kcal/mol. Overall, our values suggest a slightly less De than the most recent W4 estimate De = −44.47 kcal/mol [A. Karton and J. M. L. Martin, J. Phys. Chem. A 111, 5936 (2007)]. Our results show that reliable thermochemical data for boranes can be predicted by fixed node (FN)-DMC calculations.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3629778</identifier><identifier>PMID: 21913771</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2011-09, Vol.135 (9), p.094503-094503-5</ispartof><rights>American Institute of Physics</rights><rights>2011 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c443t-c562af99e2e8da1735e6ed57baf07ad637727bae4e250daa6fecc999f40c17e3</citedby><cites>FETCH-LOGICAL-c443t-c562af99e2e8da1735e6ed57baf07ad637727bae4e250daa6fecc999f40c17e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.3629778$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,1553,4497,27903,27904,76130,76136</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21913771$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Fracchia, Francesco</creatorcontrib><creatorcontrib>Bressanini, Dario</creatorcontrib><creatorcontrib>Morosi, Gabriele</creatorcontrib><title>Quantum Monte Carlo calculations of the dimerization energy of borane</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Accurate thermodynamic data are required to improve the performance of chemical hydrides that are potential hydrogen storage materials. Boron compounds are among the most interesting candidates. However, different experimental measurements of the borane dimerization energy resulted in a rather wide range (−34.3 to −39.1) ± 2 kcal/mol. Diffusion Monte Carlo (DMC) simulations usually recover more than 95% of the correlation energy, so energy differences rely less on error cancellation than other methods. DMC energies of BH3, B2H6, BH3CO, CO, and BH2+ allowed us to predict the borane dimerization energy, both via the direct process and indirect processes such as the dissociation of BH3CO. Our De = −43.12(8) kcal/mol, corrected for the zero point energy evaluated by considering the anharmonic contributions, results in a borane dimerization energy of −36.59(8) kcal/mol. The process via the dissociation of BH3CO gives −34.5(2) kcal/mol. Overall, our values suggest a slightly less De than the most recent W4 estimate De = −44.47 kcal/mol [A. Karton and J. M. L. Martin, J. Phys. Chem. A 111, 5936 (2007)]. 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Boron compounds are among the most interesting candidates. However, different experimental measurements of the borane dimerization energy resulted in a rather wide range (−34.3 to −39.1) ± 2 kcal/mol. Diffusion Monte Carlo (DMC) simulations usually recover more than 95% of the correlation energy, so energy differences rely less on error cancellation than other methods. DMC energies of BH3, B2H6, BH3CO, CO, and BH2+ allowed us to predict the borane dimerization energy, both via the direct process and indirect processes such as the dissociation of BH3CO. Our De = −43.12(8) kcal/mol, corrected for the zero point energy evaluated by considering the anharmonic contributions, results in a borane dimerization energy of −36.59(8) kcal/mol. The process via the dissociation of BH3CO gives −34.5(2) kcal/mol. Overall, our values suggest a slightly less De than the most recent W4 estimate De = −44.47 kcal/mol [A. Karton and J. M. L. Martin, J. Phys. Chem. A 111, 5936 (2007)]. 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title | Quantum Monte Carlo calculations of the dimerization energy of borane |
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