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• W1986013451 abstract "A theoretical study of the intra-molecular vibrational-energy redistribution of toluene using time-resolved photo-electron spectra calculated using nuclear quantum dynamics and a simple, two-mode model is presented. Calculations have been carried out using the multi-configuration time-dependent Hartree method, using three levels of approximation for the calculation of the spectra. The first is a full quantum dynamics simulation with a discretisation of the continuum wavefunction of the ejected electron, whilst the second uses first-order perturbation theory to calculate the wavefunction of the ion. Both methods rely on the explicit inclusion of both the pump and probe laser pulses. The third method includes only the pump pulse and generates the photo-electron spectrum by projection of the pumped wavepacket onto the ion potential energy surface, followed by evaluation of the Fourier transform of the autocorrelation function of the subsequently propagated wavepacket. The calculations performed have been used to study the periodic population flow between the 6a and 10b16b modes in the S1 excited state, and compared to recent experimental data. We obtain results in excellent agreement with the experiment and note the efficiency of the perturbation method." @default.
• W1986013451 created "2016-06-24" @default.
• W1986013451 creator A5029969579 @default.
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• W1986013451 date "2014-12-28" @default.
• W1986013451 modified "2023-09-23" @default.
• W1986013451 title "The time-resolved photoelectron spectrum of toluene using a perturbation theory approach" @default.
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• W1986013451 doi "https://doi.org/10.1063/1.4904079" @default.
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