High level ab initio electronic structure theory has been used to calculate the heats of formation of CBr, CHBr, and CBr2. The calculations were done at the CCSD(T) level with correlation-consistent basis sets up through augmented quintuple-z and extrapolated to the complete basis set limit. Additional corrections for core/valence correlation, relativistic effects both scalar and spin-orbit, and zero point energies have been included. The heat of formation at 0 K of CBr is 119.92 + 0.5 kcal/mol, of CHBr is 92.34 + 0.7 kcal/mol and that of CBr2 is 86.92 + 0.7 kcal/mol.
Revised: May 11, 2005 |
Published: May 9, 2002
Citation
Dixon D.A., W.A. De Jong, K.A. Peterson, and J. Francisco. 2002.Heats of formation of CBr, CHBr and CBr2 from ab initio quantum chemistry.Journal of Physical Chemistry A 106.PNNL-SA-35771.