Heats of formation of CCl and CCl2 from ab initio quantum chemistry

October 8, 2001

Journal Article

Heats of formation of CCl and CCl2 from ab initio quantum chemistry

Abstract

The heats of formation of CCl and CCl2 have been calculated using CCSD(T) wavefunctions and sequences of large correlation consistent basis sets. After correcting for the effects of basis set incompleteness, core-valence correlation, relativity (scalar and spin-orbit), and zero-point vibrations, DHf(0K) of CCl and CCl2 are predicted to be 103.1?0.4 and 55.1?0.4 kcal/mol, respectively.

Revised: October 22, 2001 | Published: October 8, 2001

Citation

Dixon D.A., and K.A. Peterson. 2001. Heats of formation of CCl and CCl2 from ab initio quantum chemistry. Journal of Chemical Physics 115, no. 14:6327-6329. PNNL-SA-34887.