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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Accurate rovibrational energies of ozone isotopologues up to J=10 utilizing artificial neural networks

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Author(s):
Petty, Corey [1] ; Spada, Rene F. K. [2] ; Machado, Francisco B. C. [1] ; Poirier, Bill [3]
Total Authors: 4
Affiliation:
[1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos - Brazil
[2] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos - Brazil
[3] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 - USA
Total Affiliations: 3
Document type: Journal article
Source: Journal of Chemical Physics; v. 149, n. 2 JUL 14 2018.
Web of Science Citations: 2
Abstract

In recent years, ozone and its isotopologues have been a topic of interest in many fields of research, due to its importance in atmospheric chemistry and its anomalous isotopic enrichment-or the so-called ``mass-independent fractionation.{''} In the field of potential energy surface (PES) creation, debate over the existence of a potential barrier just under the dissociation threshold (referred to as a ``potential reef{''}) has plagued research for some years. Recently, Dawes and co-workers {[}Dawes, Lolur, Li, Jiang, and Guo (DLLJG) J. Chem. Phys. 139, 201103 (2013)] created a highly accurate global PES, for which the reef is found to be replaced with a (monotonic) ``plateau.{''} Subsequent dynamical calculations on this ``DLLJG{''} PES have shown improved agreement with experiment, particularly the vibrational spectrum. However, it is well known that reaction dynamics is also highly influenced by the rovibrational states, especially in cases like ozone that assume a Lindemann-type mechanism. Accordingly, we present the first significant step toward a complete characterization of the rovibrational spectrum for various isotopologues of ozone, computed using the DLLJG PES together with the ScalIT suite of parallel codes. Additionally, artificial neural networks are used in an innovative fashion-not to construct the PES function per se but rather to greatly speed up its evaluation. Published by AIP Publishing. (AU)

FAPESP's process: 16/50485-9 - Fermi accelerators, inverse Fermi accelerators, nonadiabatic dynamics and quantum trajectories: towards a method for electron dynamics
Grantee:Mahir Saleh Hussein
Support type: Regular Research Grants
FAPESP's process: 17/07707-3 - Excited states and biradicalar nature of poliacenes and periacenes
Grantee:Francisco Bolivar Correto Machado
Support type: Regular Research Grants
FAPESP's process: 14/14470-1 - Exact quantum dynamics of small molecular systems using ScalIT program
Grantee:Corey Alan Petty
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 16/05615-1 - Highly accurate rovibratonal spectra of the ozone molecule
Grantee:Francisco Bolivar Correto Machado
Support type: Research Grants - Visiting Researcher Grant - International