Electronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. II. Quantum dynamics

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dc.contributor.authorGhosh A.
dc.contributor.authorReddy S.R.
dc.contributor.authorMahapatra S.
dc.date.accessioned2020-01-31T11:33:55Z
dc.date.accessioned2024-08-13T11:13:34Z
dc.date.available2020-01-31T11:33:55Z
dc.date.available2024-08-13T11:13:34Z
dc.date.issued2019
dc.description.abstractIn continuation with Paper I [S. R. Reddy et al., J. Chem. Phys. 151, 054303 (2019)], the vibronic structure and dynamics of the 1?u+ electronic state of C15, C17, C19, and C21 chains in the coupled manifold of 1?u+-1?g-1?u- 1?g+ electronic states have been investigated in this paper. The model vibronic Hamiltonian developed through extensive ab initio quantum chemistry calculations in Paper I is employed, and first principles nuclear dynamics calculations are carried out to obtain the photoabsorption band of the 1?u+ electronic state. Both time-independent and time-dependent quantum mechanical calculations are carried out to precisely locate the vibrational levels, assign them with the progression of vibrational modes, and elucidate the impact of both Renner-Teller and pseudo-Renner-Teller couplings on them. The nonradiative decay of the 1?u+ electronic state is studied, and it is found that the decay rate is comparable with the prediction made for them to be qualified as a carrier of diffuse interstellar bands in the literature. The theoretical results are found to be in good accord with the available experimental results.en_US
dc.identifier.doi10.1063/1.5108726
dc.identifier.issn219606
dc.identifier.urihttp://10.2.3.109/handle/32116/2523
dc.identifier.urlhttps://aip.scitation.org/doi/10.1063/1.5108726
dc.language.isoenen_US
dc.publisherAmerican Institute of Physics Inc.en_US
dc.titleElectronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. II. Quantum dynamicsen_US
dc.title.journalJournal of Chemical Physicsen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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