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Theoretical Characterization of C 3 H and C 5 H and Their Anions

AuthorsBennedjai, S.C.; Hammoutène, D.; Senent, María Luisa
ISM: abundances
ISM: molecules
Molecular data
Issue Date5-Feb-2019
PublisherUniversity of Chicago Press
CitationAstrophysical Journal 871: 2 (2019)
AbstractHighly correlated ab initio calculations are employed for the structural and spectroscopic characterization of small odd chains of type C H, considering neutral forms, cations, and giving special attention to the anions. This work confirms the stability of the linear carbon chains and carbon clusters containing three-body rings. The smallest species, C H, displays three stable structures, whereas C H possesses at least 8 neutral isomers and 11 and 10 isomers with a negative or a positive charge. The equilibrium geometries, which can be candidates for laboratory and astrophysical detection, are studied using the RCCSD(T)-F12 and MRCI/CASSCF levels of theory, specifying properties for various electronic states. Four different stable isomers are confirmed for the C H anion. They are two rings and two chains, all showing singlet ground electronic states. The viability of the triplet linear form of C H ((X Σ )) postulated in previous works, is not confirmed because it appears to be really dependent on the electron correlation energy denoting instability. A quasi-linear singlet (C (X A′)) represents a secondary minimum. Electronic state crossing occurs close to the linear structure where spin-orbit effects are negligible. The most stable structure of C H is a three-carbon cycle in which rotational constants have been determined to be A = 35479.86 MHz, B = 3618.29 MHz, and C = 3280.10 MHz. Its dipole moment is relatively large (6.4086 D).
Description11 pags., 4 figs., 5 tabs.
Publisher version (URL)http://dx.doi.org/10.3847/1538-4357/aafa76
Identifiersdoi: 10.3847/1538-4357/aafa76
issn: 1538-4357
Appears in Collections:(CFMAC-IEM) Artículos
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