Contmuum resonance Raman spectra of 79Br2 are calculated by the time-dependent method, considering two interfering electronically excited states. We obtain excellent agreement with experiment and traditional time-independent calculations from the literature. Small changes in one of the scattering po
A transform from absorption to Raman excitation profile. A time-dependent approach
โ Scribed by Soo-Y. Lee; Robert C.K. Yeo
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 632 KB
- Volume
- 221
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
An alternative timaframe approach, which is canonically conjugate to the energy-frame approach, for implementing the transform relations for calculating Raman excitation profiles directly from the optical absorption spectrum is presented. Practical and efficient fast Fourier transformation in the time frame replaces the widely used Ghan and Page algorithm for evaluating the Hilbert transform in the energy frame. The time-frame approach is applied to: (a) a two-mode model which illustrates the missing mode effect in both absorption and Raman excitation profiles, (b) carotene, in which both the absorption spectrum and the Raman excitation profile show vibrational structure and (c) hexamethylbenxene:TCNE electron donor-acceptor complex where the same spectra are structureless and the Raman excitation profile for the 168 cm-' mode poses a problem for the energyframe approach. A similar time-frame approach can be used for the inverse transform from the Raman excitation profile to the optical absorption spectrum.
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