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46
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0010243390
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22244457968
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Results of Morcillo and Orza, as quoted in Ref. 36
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Results of Morcillo and Orza, as quoted in Ref. 36.
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54
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22244445486
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The observed overall shift of the theoretical spectrum with respect to the experimental one results from an error in the calculated vertical ionization energies (Sec. IIIC). This kind of disagreement is disregarded in the present paper as the absolute energy values are only of a minor importance for our study of vibrational excitations. For the same reason the overall shift acquired by the spectra computed in different approximations is also not discussed in the following. The compared spectral envelopes are aligned everywhere so as to ensure their maximal coincidence
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The observed overall shift of the theoretical spectrum with respect to the experimental one results from an error in the calculated vertical ionization energies (Sec. IIIC). This kind of disagreement is disregarded in the present paper as the absolute energy values are only of a minor importance for our study of vibrational excitations. For the same reason the overall shift acquired by the spectra computed in different approximations is also not discussed in the following. The compared spectral envelopes are aligned everywhere so as to ensure their maximal coincidence.
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55
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22244485027
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The theoretical approach of Takeshita et al. (Refs. 9 10 11) is based on the separate description of the initial and final electronic states. It, therefore, accounts for the changes in the normal coordinates and vibrational frequencies due to ionization. In the case of simple Poisson intensity distributions the final-state vibrational frequencies are assumed to be the same as in the electronic ground state
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The theoretical approach of Takeshita et al. (Refs. 9 10 11) is based on the separate description of the initial and final electronic states. It, therefore, accounts for the changes in the normal coordinates and vibrational frequencies due to ionization. In the case of simple Poisson intensity distributions the final-state vibrational frequencies are assumed to be the same as in the electronic ground state.
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56
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22244443692
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Because our calculations are performed in the diabatic basis where the final states are described by Eqs. (2.1) and (2.6), the interpretation of the results represents a difficult task. Even when the actual physical situation is simple (e.g., when the adiabatic approximation holds) we have to resort to additional considerations to aid the assignment. A rigorous theoretical approach would be to transform the results to the adiabatic basis which is, however, not feasible for computational reasons
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Because our calculations are performed in the diabatic basis where the final states are described by Eqs. (2.1) and (2.6), the interpretation of the results represents a difficult task. Even when the actual physical situation is simple (e.g., when the adiabatic approximation holds) we have to resort to additional considerations to aid the assignment. A rigorous theoretical approach would be to transform the results to the adiabatic basis which is, however, not feasible for computational reasons.
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57
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22244459854
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′ (Ref. 12).
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′ (Ref. 12).
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58
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22244450048
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s≫1.
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s≫1.
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59
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22244464213
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The form of the lower adiabatic surface has been investigated within the present vibronic coupling model using relations derived in Ref. 12
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The form of the lower adiabatic surface has been investigated within the present vibronic coupling model using relations derived in Ref. 12.
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