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. Author manuscript; available in PMC: 2019 Apr 26.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 27;9(9):4097–4115. doi: 10.1021/ct400450k

Figure 8.

Figure 8

S1 → S0 one-photon emission (OPE) spectrum of coumarin 339 in vacuum at the AH|FC level at T=0K. The convoluted spectrum (AH|FC TD, in red) was simulated with the path integral approach using Gaussian distribution functions with HWHM=135 cm−1. The stick spectrum (AH|FC TI, in green) was computed with the sum-over-states model. Since all transitions originate from the initial vibrational ground state, only the vibrational final state is indicated in the assignment. | 0 〉 corresponds to the vibrational ground state, | ni 〉 means that only mode i is excited with n quanta