Please use this identifier to cite or link to this item: 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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