• Chemistry
  • Published 2007

Quantum chemical studies of hydrate formation of H2SO4 and HSO4

@inproceedings{Kurtn2007QuantumCS,
  title={Quantum chemical studies of hydrate formation of H2SO4 and HSO4},
  author={Theo Kurt{\'e}n and Madis Noppel and Hanna Vehkam{\"a}ki and Martta Salonen and Markku Kulmala},
  year={2007}
}
We calculate structures and thermochemical parameters for H 2 SO 4 ·(H 2 O) n , HSO 4 ·(H 2 O) n , H 2 SO 4 ·NH 3 ·(H 2 O) m and HSO 4 ·NH 3 ·(H 2 O) m clusters (with n = 0... 4 and m = 0... 1) using the MP2/aug-cc-pV(D + d)Z quantum chemical method, with higher-order corrections computed at the MP2/aug-cc-pV(T + d)Z and MP4/aug-cc-pV(D + d)Z levels. Equilibrium constants for hydrate formation at different temperatures are computed using the quantum chemical results, and the predicted extent of… CONTINUE READING

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