Heats of formation of CBr, CHBr and CBr2 from ab initio quantum chemistry
Journal Article
·
· Journal of Physical Chemistry A, 106(4725-4728
OSTI ID:15001045
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.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15001045
- Report Number(s):
- PNNL-SA-35771; 2385; KP1301030
- Journal Information:
- Journal of Physical Chemistry A, 106(4725-4728, Journal Name: Journal of Physical Chemistry A, 106(4725-4728
- Country of Publication:
- United States
- Language:
- English
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