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Quantum chemical studies of Cl-...HNO comlex in the singlet and triplet electronic states

Latajka Z., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2001

Vol. 49, No. 2

125-131

The structure and energetics of the hydrogen bonded complex formed between HNO and Cl- in the singlet and triplet states was investigated at the MP2 level with 6-31+ G(d, p) basis set. It is shown that the complex is strongly bound. The binding energy of the complex calculated at the MP4(SDTQ)/6-311++ G(2d,2p) level is -15.42 kcal/mol for the singlet state and —25.75 kcal/mol for the triplet state.