Test-particle model potentials for hydrogen-bonded complexes: Complexes formed from HCN, HF, H<inf>2</inf>O, NH<inf>3</inf>, HCONH<inf>2</inf>, HCONHCH<inf>3</inf>, guanine and cytosine

Abstract

An attempt has been made in this work to compute intermolecular potentials for molecular clusters possessing hydrogen bonds, using the test-particle model (T-model). The T-model potentials for small molecules such as HCN, HF, H2O and NH3are constructed and tested in the geometry optimization of dimers and some oligomers formed from these molecules. The results are in good agreement with those obtained from experiments and other theoretical methods. In order to extend the model to biologically active molecules, the interaction potentials for HCONH2, HCONHCH3, guanine and cytosine are calculated. From the computed potentials the hydration patterus are investigated and represented by the isoenergy contour maps. The transferability of the T-model parameters, especially for repulsion, is examined by using the parameters for HCONH2and CH4in HCONHCH3. © 1991.