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Updated: Jul 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
High-accuracy extrapolated ab initio thermochemistry of vinyl chloride
Michael E Harding1, Jürgen Gauss, Klaus Pflüger
1Institut für Physikalische Chemie, Universität Mainz, Jakob-Welder-Weg 11, D-55099 Mainz, Germany.
Abstract:
Applying a modified "high accuracy extrapolated ab initio thermochemistry" (HEAT) scheme, the standard heat of formation of vinyl chloride at 0 K is computed to be 29.79 +/- 1 kJ/mol and at 298.15 K to be 20.9 +/- 2 kJ/mol, thus resolving earlier discrepancies among the available experimental values, which span a range from 21 up to 38 kJ/mol. The enthalpies of the reactions C2H4 + Cl2 --> CH2CHCl + HCl and C2H2 + HCl --> CH2CHCl at 298.15 K are determined to be -123.0 and -113.9 +/- 2 kJ/mol, respectively.
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