Formation of PS through radiative association
| Autor: | Amaury A. de Almeida, Carmen Maria Andreazza, Antonio Carlos Borin |
|---|---|
| Přispěvatelé: | Universidade de São Paulo (USP), Universidade Estadual Paulista (Unesp) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
Physics 010304 chemical physics PS radical ENXOFRE Multireference configuration interaction Atmospheric temperature range 010402 general chemistry 01 natural sciences 0104 chemical sciences Thermal rate constant 0103 physical sciences Radiative transfer Physical and Theoretical Chemistry Atomic physics P plus S reaction |
| Zdroj: | Web of Science Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| Popis: | Made available in DSpace on 2020-12-10T19:51:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-02-01 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) 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. Univ Sao Paulo, Dept Astron, IAG, Rua Matao 1226, BR-05508090 Sao Paulo, SP, Brazil Univ Estadual Paulista, DEMAC, IGCE, Av 24A,1515, BR-13506700 Rio Claro, SP, Brazil Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP, Brazil Univ Estadual Paulista, DEMAC, IGCE, Av 24A,1515, BR-13506700 Rio Claro, SP, Brazil CNPq: 302318/2017-8 FAPESP: 2018/19454-5 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|