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Journal of Nanotechnology
Volume 2018 (2018), Article ID 9802369, 8 pages
https://doi.org/10.1155/2018/9802369
Research Article

Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F)

1Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CDMX 04510, Mexico
2Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA

Correspondence should be addressed to Jorge M. Seminario; ude.umat@oiranimes and Fernando Colmenares; xm.manu@nemloc

Received 17 January 2018; Accepted 5 March 2018; Published 1 April 2018

Academic Editor: Carlos R. Cabrera

Copyright © 2018 Carlos Velásquez et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Energy profiles linking the reactants M + SO2 (M = V(4F), Nb(6D;4F), and Ta(4F)) with the products observed for these reactions under matrix-isolation conditions, mainly the oxide complex OV(η2-SO) and the sulfide oxides SVO2, SNbO2, and STaO2, have been obtained from DFT and CASSCF-MRMP2 calculations. For each of these interactions, the radical fragments MO + SO can be reached from the lowest-lying quadruplet electronic states of the reactants. As the quadruplet and doublet radical asymptotes that vary only in the spin of the unpaired parallel electrons of the nonmetallic fragment are degenerated, a second reaction leading to the rebounding of the radical fragments can take place through both multiplicity channels. Reaction along the doublet pathway leads in each case to the most stable structure for the oxide SMO2. For the vanadium interaction, recombination of the radical species through the quadruplet channel explains for the oxide product OV(η2-SO).