In:
The Astrophysical Journal, American Astronomical Society, Vol. 909, No. 2 ( 2021-03-01), p. 122-
Abstract:
The doublet and quartet potential energy surfaces for the P + SO → PO + S reaction are explored using the highly accurate explicit correlation multireference configuration interaction method, and the reaction is found to be thermodynamically favorable, with an exothermicity value of 70.5 kJ mol −1 . The electronic structure, spectra, and bond dissociation energies of the intermediates involved in the reaction, such as SPO, PSO, and SOP, are calculated using high-level quantum chemistry methods. An explanation of the nondetection of the diatomic SP is proposed. At pressures relevant to astrochemistry, the reaction is overwhelmingly bimolecular, with a predicted rate coefficient of 2.1 × 10 −10 ( T /300) −0.23 cm 3 molecule −1 s −1 . The results from this study are expected to aid in the spectroscopic detection of these new species in the laboratory and the interstellar medium.
Type of Medium:
Online Resource
ISSN:
0004-637X
,
1538-4357
DOI:
10.3847/1538-4357/abdd3c
Language:
Unknown
Publisher:
American Astronomical Society
Publication Date:
2021
detail.hit.zdb_id:
2207648-7
detail.hit.zdb_id:
1473835-1
SSG:
16,12
Permalink