ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species O2-HF and O2-H2O is performed with unrestricted Hartree-Fock calculations. Geometries, electron density distributions, and relative energies for every stationary point are reported. Only one true minimum is found for O2-HF and for O2-H2O, and this approximately corresponds to a structure where the partially positive hydrogen atom is located along one of the superoxide ion electron lone-pair directions. Calculated ΔH, ΔS, and ΔG values for the reaction between O2- and H2O are in good agreement with experimental data.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540100106
