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Photoelectron spectroscopic study of simple hydrogen-bonded dimers. II. The methanol dimer

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


SCF MO LCGO studies of hydrogen bonding:
โœ Geerd H.F. Diercksen; Wolfgang P. Kraemer ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 318 KB

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

CNDO/2 Calculations of the hydrogen bond
โœ M. Remko ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science โš– 173 KB

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

Studies in hydrogen bonding: Association
โœ George Brink; Leslie Glasser ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 459 KB

## 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__

Ab initio SCF MO study of the hydrogen-b
โœ Alan Hinchliffe ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 168 KB

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