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Studies in hydrogen bonding: Association in ammonia using an empirical potential

โœ Scribed by George Brink; Leslie Glasser


Book ID
102306254
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
404 KB
Volume
2
Category
Article
ISSN
0192-8651

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โœฆ Synopsis


Abstract

The empirical potential EPEN/2 has been used to establish the structures of isolated hydrogenโ€bonding ammonia clusters. The most stable forms of the dimer have a linear or nearโ€linear structure. The trimer has a closed structure with zero dipole moment. Two stable tetramer forms were found: one with a closed structure and zero dipole moment in agreement with experimental findings, and one with a pyramidal structure with nonzero dipole moment which may be an artifact of the EPEN/2 potential. The relation of the dimer structures to the limited available experimental information is discussed.


๐Ÿ“œ SIMILAR VOLUMES


Studies in hydrogen bonding: Association
โœ George Brink; Leslie Glasser ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 469 KB

## Abstract The empirical potential, EPEN, has been used to establish the structures of isolated hydrogenโ€bonded clusters in methanol. The most stable configuration of the dimer is found to have a trans nearโ€linear form, whereas the most stable forms of the trimer and tetramer are cyclic. Charge in

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__

Studies in hydrogen bonding: Association
โœ George Brink; Leslie Glasser ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 621 KB

## Abstract The geometries of the dimer, trimer, and tetramer hydrogenโ€bonded clusters of water, methanol, and ammonia molecules have been derived using previously published intermolecular pair potentials containing constants optimized from __ab initio__ calculations. The lowest energy forms for th

Temperature breaking of hydrogen bonds i
โœ D. Horvรกth; A.V. Bannikov; A.K. Kachalkin; B. Lรฉvay; V.I. Petrukhin; V.A. Vasily ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 350 KB

The capture probabditg of stopped -r-mesons by hydrogen atoms of ammonu mcrases wrth temperature m the hqwd phase but in the supercntreal phase it is tempcraturc-mdependent. Tbls cm be altriiuted to the temperaturc breakmg of hydrogen bonds. Rough estimates are gwen for the iraction of broken hydrog