Global analytical potential energy surfaces for HO2(X̃ 2 A″) based on high-level ab initio calculations

Daiqian Xie, Chuanxiu Xu, Tak San Ho, Herschel Rabitz, G. Lendvay, Shi Ying Lin, Hua Guo

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Two global analytical potential energy surfaces for the H O2 (X̃ A″2) system have been developed by fitting ∼15 000 ab initio points at the icMRCI+Qaug-cc-pVQZ level of theory, using the reproducing kernel Hilbert space method. One analytical potential is designed to give a very accurate representation of the low energy range that determines the vibrational spectrum, while the other attempts to provide a fast and uniformly accurate potential function for reaction dynamics. The quality of the fitted potential functions is confirmed by good agreement of the (J=0) H O2 vibrational spectrum and (J=0) quantum reaction probability for the H+ O2 (ji =0, i =0) reaction with those obtained using the spline fitted potential. Quasiclassical trajectory calculations carried out on the new potential energy surface provided the reaction probability with a zero impact parameter (b=0), which is in reasonably good agreement with the J=0 quantum results.

Original languageEnglish
Article number074315
JournalThe Journal of Chemical Physics
Volume126
Issue number7
DOIs
Publication statusPublished - 2007

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Potential energy surfaces
Vibrational spectra
potential energy
Hilbert spaces
Splines
vibrational spectra
Trajectories
splines
Hilbert space
trajectories
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Global analytical potential energy surfaces for HO2(X̃ 2 A″) based on high-level ab initio calculations. / Xie, Daiqian; Xu, Chuanxiu; Ho, Tak San; Rabitz, Herschel; Lendvay, G.; Lin, Shi Ying; Guo, Hua.

In: The Journal of Chemical Physics, Vol. 126, No. 7, 074315, 2007.

Research output: Contribution to journalArticle

Xie, Daiqian ; Xu, Chuanxiu ; Ho, Tak San ; Rabitz, Herschel ; Lendvay, G. ; Lin, Shi Ying ; Guo, Hua. / Global analytical potential energy surfaces for HO2(X̃ 2 A″) based on high-level ab initio calculations. In: The Journal of Chemical Physics. 2007 ; Vol. 126, No. 7.
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