The Molecular Structures and Energetics of CI2CO, C1CO, Br2CO, and BrCO

Journal Article · Thu Jul 06 04:00:00 EDT 2000 · Journal of Physical Chemistry A, 104(26):6227-6232

DOI:https://doi.org/10.1021/jp0005571· OSTI ID:15005516

Dixon, David A; Peterson, Kirk A; Francisco, Joseph S

The heats of formation of ClCO, Cl2CO, BrCO, and Br2CO have been calculated at high levels of ab initio molecular orbital theory. Geometries and frequencies for the two closed shell molecules were calculated at the MP2 level. The geometries of the two radicals were calculated at the level of coupled cluster theory with single and double excitations including a perturbative treatment of the connected triple excitations (CCSD-(T)) with the augmented correlation consistent triple-XI basis set (aug-cc-pVTZ). Extrapolation of the total energies (aug-double, aug-triple, aug-quadruple) to the complete 1-particle basis set limit was performed to further reduce the basis set truncation error. Additional improvements in the atomization energy were achieved by applying corrections for core/valence correlation, scalar relativistic effects, and spin-orbit coupling. Zero point energies were based on MP2 calculated values.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15005516
• Report Number(s): PNNL-SA-32694; KP1704020
• Journal Information: Journal of Physical Chemistry A, 104(26):6227-6232, Journal Name: Journal of Physical Chemistry A, 104(26):6227-6232 Journal Issue: 26 Vol. 104
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BROMINE COMPOUNDS
CARBONYLS
CHLORINE COMPOUNDS
FORMATION HEAT
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
RADICALS