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• W4250010698 abstract "In continuation with Paper I [S. R. Reddy et al., J. Chem. Phys. 151, 054303 (2019)], the vibronic structure and dynamics of the 1Σu+ electronic state of C15, C17, C19, and C21 chains in the coupled manifold of 1Σu+–1Πg–1Πu– 1Σg+ 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 1Σu+ 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 1Σu+ 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." @default.
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• W4250010698 date "2019-08-02" @default.
• W4250010698 modified "2023-09-27" @default.
• W4250010698 title "Electronic spectroscopy of carbon chains (C2<i>n</i>+1, <i>n</i> = 7–10) of astrophysical importance. II. Quantum dynamics" @default.
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• W4250010698 doi "https://doi.org/10.1063/1.5108726" @default.
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