Hydrogen bond energies of the HF and HCl dimers from absolute infrared intensities
β Scribed by Pine, A. S.; Howard, B. J.
- Book ID
- 121012596
- Publisher
- American Institute of Physics
- Year
- 1986
- Tongue
- English
- Weight
- 794 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.450605
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π SIMILAR VOLUMES
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
Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R,(X... H) and De(X...H) values are given, and in either case the complexes OC...HF and DC...HCl are more stable than the corresponding CO...HX complexes. The changes on electronic distribution on complex formation are