✍ Scribed by Alan Hinchliffe
No coin nor oath required. For personal study only.
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(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 x 10m30 C m . The likely accuracy of the predictions is inferred from.the agreement between previous theoretical results on HCN . ..HF with experimental microwave studies. ST0/4-31G results are also presented and the importance of counterpoise corrections in such smaller basis set calculations is discussed.
📜 SIMILAR VOLUMES
A double zeta quality SCF-MO calculation is reported for the C6H6...HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred f
Large scale gaussian orbital SCF-MO results are reported for the title hydrogen-bonded complexes. Calculated R(N...H) distances, hydrogen bond dissociation energies and the change in electric dipole moment on complex formation agree well with the results obtained from microwave studies in all cases
SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and. one-electron properties are given for the com