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Formation of PS through radiative association

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Abstract

Quantum chemical calculations within the multireference configuration interaction with single and double excitation level of theory are presented and used to obtain the rate coefficient for the radiative association of phosphorus and sulfur atoms to form phosphorus monosulfide (PS). The contribution of the 1\(^{2}\varSigma ^{+}\) state to spontaneous radiative association of the P(\(^{4}\)S) and S(\(^{3}\)P) atoms is more significant for forming PS. The computed rate constant can be represented over the 300–450 K temperature range by the form \(k(T)=2.07\times 10^{-22}(T/300)^{6.21}{\mathrm{exp}}(-371/T)\) \(\hbox {cm}^{3}\) \(\hbox {s}^{-1}\) and over the 450–14,000 K temperature range by the relation \(k(T)=3.68\times 10^{-18}(T/300)^{0.337}{\mathrm{exp}}(-3603/T)\) \(\hbox {cm}^{3}\) \(\hbox {s}^{-1}\), where T is in K.

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Acknowledgements

A. A. de Almeida and C. M. Andreazza are grateful to Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), Brazil, and the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Brazil. A. C. Borin thanks CNPq (Conselho Nacional de Desenvolvimento Científico e Tecnológico) for the research fellowship 302318/2017-8 and FAPESP (Fundação de Amparo à Pesquisa do Estado de São Paulo) for the research Grant 2018/19454-5. Computations were performed on resources provided by HPC through Superintendência de Tecnologia da Informação da Universidade de São Paulo. The authors dedicate this work to Prof. Fernando Rei Ornellas for his contributions to Quantum Chemistry in Brazil.

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Correspondence to Antonio Carlos Borin.

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“Festschrift in honor of Prof. Fernando R. Ornellas” Guest Edited by Adélia Justino Aguiar Aquino, Antonio Gustavo Sampaio de Oliveira Filho & Francisco Bolivar Correto Machado.

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de Almeida, A.A., Andreazza, C.M. & Borin, A.C. Formation of PS through radiative association. Theor Chem Acc 139, 33 (2020). https://doi.org/10.1007/s00214-020-2545-8

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Keywords

  • P + S reaction
  • PS radical
  • Thermal rate constant