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Reaction channels and spectroscopic constants of astrophysical relevant silicon bearing molecules SiC3H,+ and SiC3H

dc.contributor.authorInostroza Pino N.
dc.contributor.authorCardenas C.
dc.contributor.authorFuentealba P.
dc.date.accessioned2020-09-02T22:20:38Z
dc.date.available2020-09-02T22:20:38Z
dc.date.issued2014
dc.identifier10.1093/mnras/stu1324
dc.identifier.citation443, 4, 3127-3133
dc.identifier.issn00358711
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4947
dc.descriptionReaction channels and spectroscopic properties of a series of silicon-carbon-bearing isomers of SiC3H+ and SiC3H, which are suitable species for astrophysical detection in carbonrich sources, are calculated with correlated ab initio CCSD(T) and density functional theory methods. We present four isomers of SiC3H+ for which the electronic ground states have closed-shell configurations. For SiC3H, we considered the same structures in order to present a complete study. The global minimum among the SiC3H+ isomers corresponds to the rhomboidal structure with a transannular bond in a 1A1 electronic state (rb3-SiC3H+ C2v X1A1). The next minima correspond to a second rhomboid 1A1 isomer and a linear isomer (X1∑+) with relative energies 0.86 and 0.93 eV, respectively at the CCSD(T)/cc-pvTZ level of theory. The most stable mono-hydrogenated silicon carbon isomer is linear, followed by two rhomboidal isomers, rb2-SiC3H and rb3-SiC3H (0.23 and 0.31 eV). For each structure, a set of spectroscopic parameters including their equilibrium structures, rotational constants, harmonic frequencies and dipole moment is presented. Furthermore, we discuss plausible formation pathways of SiC3H+ isomers which are classified as charge-exchange, ion-neutral and dissociative recombination reactions. These results show one favourable pathway to produce rb3-SiC3H+ from rb-SiC3-3s. The formation energy of the cation's isomers coming from neutral isomers as linear l1-SiC3H, rb3-SiC3H and rb2-SiC3H plus H+ as reactants (charge-exchange reaction) are 203.8 kcal mol-1 (8.84eV), 175.4 kcal mol-1 (7.60 eV) and 195.2 kcal mol-1 (8.46 eV), which provides us with evidence of the endergonic character of these reactions. As a consequence, it does not seem to be feasible to produce a cation from neutral reactant plus H+ by a charge-exchange reaction that was proposed by UMIST. © 2014 The Authors Published by Oxford University Press on behalf of the Royal Astronomical Society.
dc.language.isoen
dc.publisherOxford University Press
dc.subjectAstrochemistry
dc.subjectISM: abundances
dc.subjectISM: molecules
dc.subjectMolecular data
dc.subjectMolecular processes
dc.titleReaction channels and spectroscopic constants of astrophysical relevant silicon bearing molecules SiC3H,+ and SiC3H
dc.typeArticle


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