Photoelectron spectroscopic study of simple hydrogen-bonded dimers. II. The methanol dimer
โ Scribed by Shinji Tomoda; Katsumi Kimura
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 481 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
Different geometrical configurations of the hydrogen fluoride dimer have been studied by SCF LCGO MO calculations expanding the molecular wavefunctions into an extended basis set of gaussian type functions. For the minimum energy geometry a structure with a single linear hydrogen bond between the fl
The intermolecular hydrogen bond of open and cyclic dimers of the system phenol-methanol was investigated by means of the semi-empirical CNDOf2 method. These calculations suggest that the most stable dimer is open dimer I with phenol acting as a proton donor giving a hydrogen bond -1 energy of 37.6
## Abstract An empirical potential EPEN has been used to find the stable geometries and approximate hydrogenbond energies of the mixed dimers formed between molecules of water, methanol, ammonia, and methylamine. These results are compared with results in the literature obtained using __ab initio__
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