Formation of PS through radiative association
Carregando...
Arquivos
Fontes externas
Fontes externas
Data
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Springer
Tipo
Artigo
Direito de acesso
Arquivos
Fontes externas
Fontes externas
Resumo
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)Sigma(+) state to spontaneous radiative association of the P(S-4) 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 x 10(-22)(T/300)(6.21)exp(-371/T) cm(3) s(-1) and over the 450-14,000 K temperature range by the relation k(T) = 3.68 x 10(-18)(T/300)(0.337)exp(-3603/T) cm(3) s(-1), where T is in K.
Descrição
Palavras-chave
P plus S reaction, PS radical, Thermal rate constant
Idioma
Inglês
Citação
Theoretical Chemistry Accounts. New York: Springer, v. 139, n. 2, 6 p., 2020.
