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Stationary points on the potential energy surface of O2−HF and O2−H2O

✍ Scribed by Jesus P. Lopez

Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
674 KB
Volume
10
Category
Article
ISSN
0192-8651

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✦ Synopsis

The determination of minima and saddle points on the potential energy surfaces of the hydrogen bonded species 02-HF and 0,-H20 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 02-HF and for 02-Hz0, 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 AH, AS, and AG values for the reaction between 0,and H,O are in good agreement with experimental data.

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