Abstract
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane…HF. Re(O…H) is predicted to be 181.2 pm, De(O…H) is predicted to be 34.6 kJ mol−1 and the change in dipole moment on complex formation is predicted to be 3.045 × 10−30 C m. The likely accuracy of the predictions is inferred from the agreement between previous theoretical results on HCN...HF with experimental microwave studies. STO/4-31G results are also presented and the importance of counterpoise corrections in such smaller basis set calculations is discussed.
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