Abstract
Systematic, large-scale ab initio SCF calculations have been performed on the hydrogen-bonded trimers (HCN) 2HF, (HCN) 2HCl, (NCH) 2OH 2 and (NCH) 2NH 3 applying a basis set of TZ + P quality. A variety of ground state properties of these stable, trimeric complexes has been evaluated. We compare these with corresponding properties of isolated monomers and appropriate dimers. We report equilibrium geometries, stabilization energies and enthalpies, dipole moments and vibrational frequencies. The various effects arising as a consequence of the non-additive behavior of hydrogen bonding in chain-like oligomers are discussed in detail. Systematic, methodical errors due to the use of the SCF approximation and to basis set limitations are corrected for in an empirical manner in order to arrive at spectroscopically useful predictions.
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