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http://hdl.handle.net/1942/6096
Title: | The boron heat of formation revisited: relativistic effects on the BF3 atomization energy | Authors: | Bauschlicher, C.W. MARTIN, Jan Taylor, P.R. |
Issue Date: | 1999 | Publisher: | AMER CHEMICAL SOC | Source: | Journal of physical chemistry: A, 103(38). p. 7715-7718 | Abstract: | The one-electron Douglas-Kroll approach, and perturbation theory including only the mass-velocity and Darwin terms, are used to compute the scalar relativistic contribution to the atomization energies of BS. Both approaches predict an approximately 0.7 kcal/mol reduction in the atomization energy. In combination with improved one-particle extrapolation techniques, this leads to a revised estimate for the heat of formation of gaseous boron, Delta H(f,0)degrees[B(g)] = 135.1 kcal/mol and Delta H(f,298)degrees[B(g)] = 136.3 kcal/mol, with error bars +/-0.75 kcal/mol or less. | Keywords: | BASIS-SET LIMIT; WAVE-FUNCTIONS | Document URI: | http://hdl.handle.net/1942/6096 | DOI: | 10.1021/jp991713a | ISI #: | 000082782900023 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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