Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.

@article{Kurtn2006AbIA,
  title={Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.},
  author={Theo Kurt{\'e}n and Markku R. Sundberg and Hanna Vehkam{\"a}ki and Madis Noppel and Johanna Blomqvist and Markku Kulmala},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 22},
  pages={7178-88}
}
We have calculated the thermochemical parameters for the reactions H(2)SO(4) + H(2)O <--> H(2)SO(4).H(2)O and H(2)SO(4) + NH(3) <--> H(2)SO(4).NH(3) using the B3LYP and PW91 functionals, MP2 perturbation theory and four different basis sets. Different methods and basis sets yield very different results with respect to, for example, the reaction free energies. A large part, but not all, of these differences are caused by basis set superposition error (BSSE), which is on the order of 1-3 kcal mol… CONTINUE READING
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