Modeling hydroxyl and water H atoms

Authors
Nardelli, M
Citation
M. Nardelli, Modeling hydroxyl and water H atoms, J APPL CRYS, 32, 1999, pp. 563-571
Citations number
40
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN journal
00218898 → ACNP
Volume
32
Year of publication
1999
Part
3
Pages
563 - 571
Database
ISI
SICI code
0021-8898(19990601)32:<563:MHAWHA>2.0.ZU;2-A
Abstract
The coordinates of hydroxyl (alcohol, phenol, etc.) and water H atoms can b e easily calculated, within acceptable approximation, by combined geometric and force-field calculations on the basis of hydrogen-bonding interactions . To perform this kind of calculation the computer program HYDROGEN has bee n developed.