Ab initio vibrational spectra of HCN · HF and HF · HCN hydrogen-bonded dimers: mechanical and electrical anharmonicities
✍ Scribed by W.B. De Almeida; J.S. Craw; Alan Hinchliffe
- Book ID
- 113256754
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 752 KB
- Volume
- 200
- Category
- Article
- ISSN
- 0166-1280
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📜 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
L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti