Abstract
Thermal rate constants for the formation of PCl radical via radiative association have been estimated from potential energy curves and dipole moments calculated by accurate ab initio methods. The formation of PCl through radiative association of \(\hbox {P}(^{4}\hbox {S})\) and \(\hbox {Cl}(^{2}\hbox {P})\) atoms occurs mainly through the formation of a quasi-molecule in the A\(^{3}\varPi\) state, which decays by an allowed dipole transition to the ground \(\hbox {X}^{3}\varSigma ^{-}\) state. The computed rate constant can be represented over the 300–5000 K temperature range in the form \(k(T)=1.95\times 10^{-20}(T/300)^{0.605}\mathrm{exp}(-1690/T)\) cm3 s−1 and over the 5000–14,000 K temperature range by the relation \(k(T)=8.53\times 10^{-22}(T/300)^{1.595}\mathrm{exp}(-2.5/T)\) cm3 s−1, where T is in K.
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Acknowledgements
C. M. Andreazza and A. A. de Almeida 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. G. J. Costa acknowledges financial support from CAPES (Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Project Number 88882.328213/2019-01). A. C. Borin thanks the CNPq for research fellowships (Project Number 302318/2017-8) and FAPESP for the research Grant 2018/19454-5. Computations were performed with 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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Andreazza, C.M., de Almeida, A.A., Costa, G.J. et al. Radiative association of P and Cl atoms. Theor Chem Acc 139, 97 (2020). https://doi.org/10.1007/s00214-020-02606-y
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DOI: https://doi.org/10.1007/s00214-020-02606-y