초록

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Abstract ▼ AI-Helper

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated mon...

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated monomers and appropriate dimers. Computed equilibrium geometries, stabilization energies, and dipole moments are given in order to suppliment the available experimental data. At this level of approximation, intramolecular bond distances are consistently shorter than experimental ones. However, intermolecular distances upon complex formation, and dipole moments are overestimated compared with experimental ones. HCN$(HF)_2$ trimer appears to be the most favourable among the five kinds of trimer complex, and also more stable than $(HCN)_2HF$. The typical features of the non-additivity of intermolecular interaction are relatively strong in the HCN$(HF)_2$ trimer.