Ab initio studies on hydrogen-bonded trimers: structure and vibrational spectra of HCN(HF)2 and (HCN)2HF
β Scribed by Alfred Karpfen; Ingrid J. Kurnig; Hans Lischka
- Book ID
- 113257411
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 882 KB
- Volume
- 227
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
MO LCAO SW calcnlations have been performed to invcstigatc the molecular structure and vibrational spectrum of the bifluoridc ion in its normal and deuterated form. The potential energy for nuclear motions has been evaluated = 3 function of the molecular degrees of freedom. tnkhg only iincnr gcometr