Abstract
The role of correlation effects in the potential energy hypersurface for the double proton transfer in the hydrogen bond of the formic acid dimer has been studied at the non-empirical level. The calculations were performed in different large as well as for the first time in complete basis set at the correlation level. The possible reasons of incorrect results of quantum chemical calculations are considered.
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© 1997 Springer Science+Business Media Dordrecht
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Chojnacki, H. (1997). Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer. In: McWeeny, R., Maruani, J., Smeyers, Y.G., Wilson, S. (eds) Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Topics in Molecular Organization and Engineering, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4894-8_9
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DOI: https://doi.org/10.1007/978-94-011-4894-8_9
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