Ab initio study of stretch-bend coupling in HOOH

Coral Getino, Bobby G. Sumpter, Jesus Santamaria, Gregory S. Ezra

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

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 languageEnglish
Pages (from-to)3995-4000
Number of pages6
JournalJournal of Physical Chemistry
Volume94
Issue number10
DOIs
StatePublished - 1990
Externally publishedYes

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