Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||The boron heat of formation revisited: relativistic effects on the BF3 atomization energy|
|Authors: ||Bauschlicher, C.W.|
|Issue Date: ||1999|
|Publisher: ||AMER CHEMICAL SOC|
|Citation: ||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.|
|ISI #: ||000082782900023|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.