Abstract
The ground state, the lowest singlet and triplet n-π* states, and the lowest triplet π-π* state of the formic acid monomer and dimer are studied with the ab initio molecular orbital theory. The two-configuration electron-hole potential method is used for calculations of excited states of dimers. The potential energy curves for the symmetrical simultaneous movement of two bridging protons are studied for all of the states. The barrier of the proton transfer in the ground state is found to be the smallest of the states studied. The association energy is analyzed in terms of various components.
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Iwata, S., Morokuma, K. Molecular orbital studies of hydrogen bonds. Theoret. Chim. Acta 44, 323–339 (1977). https://doi.org/10.1007/BF00547827
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DOI: https://doi.org/10.1007/BF00547827