Abstract
Ab initio calculations are used to investigate the dependence of the OOH bend force constants on the OO and OH bond lengths in HOOH. The calculations were performed using second-order Møller-Plesset perturbation theory with a split-valence triple-ζ basis set augmented with multiple polarization functions on both the oxygen and hydrogen atoms [6-311G(3d,2p)]. Analytical functions describing the variation of the bending force constants with the bond lengths are obtained by fitting the ab initio data and are found to be significantly different from the switching functions previously used in trajectory studies of HOOH.
Original language | English |
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Pages (from-to) | 3995-4000 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry |
Volume | 94 |
Issue number | 10 |
DOIs | |
State | Published - 1990 |
Externally published | Yes |