CHLORIDE-ION IN LIQUID HYDROXYLAMINE - PAIR POTENTIAL FUNCTION AND MONTE-CARLO SIMULATION

Authors
SOMPORNPISUT P KOKPOL S RODE BM
Citation
P. Sompornpisut et al., CHLORIDE-ION IN LIQUID HYDROXYLAMINE - PAIR POTENTIAL FUNCTION AND MONTE-CARLO SIMULATION, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 49(7-8), 1994, pp. 797-801
Citations number
11
Categorie Soggetti
Chemistry Physical",Physics
Journal title
Zeitschrift fur Naturforschung. A, A journal of physical sciences → ACNP
ISSN journal
09320784
Volume
49
Issue
7-8
Year of publication
1994
Pages
797 - 801
Database
ISI
SICI code
0932-0784(1994)49:7-8<797:CILH-P>2.0.ZU;2-T
Abstract
An analytical pair potential function for the Cl--NH2OH interaction en ergy surface has been constructed based on basis set superposition err or corrected ECP/DZP ab initio calculations. The potential has been te sted by Monte Carlo simulation of a solution of one chloride ion in li quid hydroxylamine at 32-degrees-C, leading to the conclusion that und er these conditions Cl- forms a solvation shell of eight solvent molec ules, coordinated via OH hydrogens.