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Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function
Joint Authors
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-11-10
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Ayouz, Mehdi& Babikov, Dmitri. 2011. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-510841
Modern Language Association (MLA)
Ayouz, Mehdi& Babikov, Dmitri. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function. Advances in Physical Chemistry No. 2012 (2012), pp.1-9.
https://search.emarefa.net/detail/BIM-510841
American Medical Association (AMA)
Ayouz, Mehdi& Babikov, Dmitri. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function. Advances in Physical Chemistry. 2011. Vol. 2012, no. 2012, pp.1-9.
https://search.emarefa.net/detail/BIM-510841
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-510841