Formation of PS through radiative association

Author(s)

de Almeida, Amaury A. ^[1] ; Andreazza, Carmen M. ^[2] ; Borin, Antonio Carlos ^[3]

Affiliation

^[1] Univ Sao Paulo, Dept Astron, IAG, Rua Matao 1226, BR-05508090 Sao Paulo, SP - Brazil

^[2] Univ Estadual Paulista, DEMAC, IGCE, Av 24A, 1515, BR-13506700 Rio Claro, SP - Brazil

^[3] Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 2 FEB 2020.
• Web of Science Citations: 0

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)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. (AU)

• FAPESP's process: 18/19454-5 - Structure and Photochemistry of Fluorescent Nucleobaseas and Metal Mediated Base Pairs
• Grantee: Antonio Carlos Borin
• Support Opportunities: Regular Research Grants