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Title: Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added to the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.
Authors:
 [1] ;  [1]
  1. Chemistry Department, Marquette University, Wehr Chemistry Building, Milwaukee, WI 53201-1881, USA
Publication Date:
OSTI Identifier:
1198020
Grant/Contract Number:
AC02-05CH11231
Type:
Published Article
Journal Name:
Advances in Physical Chemistry
Additional Journal Information:
Journal Volume: 2012; Related Information: CHORUS Timestamp: 2016-08-02 19:21:50; Journal ID: ISSN 1687-7985
Publisher:
Hindawi Publishing Corporation
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English