Journal Article

PreJuSER-10454

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Toward an Improved Ground State Potential Energy Surface of Ozone

Holka, F. ; Szalay, P. G. ; Müller, T.FZJ* ; Tyuterev, V. G.

2010
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/jp104182q

Abstract: A systematic study of the ozone potential energy surface was performed by means of high level ab initio techniques. The methods include icMR-CISD and icMR-AQCC with all electrons correlated using a full valence CAS reference space and basis sets up to sextuple-ζ quality along with extrapolation to the complete basis set limit. We computed a dense 3D grid as well as 1D cuts along stretching and bending coordinates around the open (C(2v)) equilibrium structure as well as along the minimum energy path to dissociation including the transition state and the van der Waals minimum region. The detailed analysis of our results confirms earlier calculations by the Schinke group and assures that these are not biased by deficiencies of the basis set, lack of relativistic corrections, or core correlation effects. Finally, we discuss possible sources of error that may explain the remaining discrepancies compared to experimental findings.

Keyword(s): J

Note: We acknowledge the support from ANR "IDEO" and LEFE-CHAT CNRS grants, from Balaton French-Hungarian PHC exchange program and its Hungarian counterpart TeT, from IDRIS computer centre of CNRS France and of the computer centre Reims-Champagne-Ardenne. F. H. thanks the CNRS for the postdoc support at University of Reims and for the opportunity to work on this project. P. S. acknowledges support by OTKA (grant number F72423). The support of VEGA 1/0648/10 is also acknowledged.

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Contributing Institute(s):

1. Jülich Supercomputing Centre (JSC)

Research Program(s):

1. Scientific Computing (FUEK411) (FUEK411)
2. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2010

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