2012
DOI: 10.1007/978-3-642-41163-2_9
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Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

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Cited by 77 publications
(114 citation statements)
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“…This Wigner sampling can also be used to generate photoabsorption cross-sections. [165][166] Strong approximations are nevertheless encoded in Eq. (46) when used for molecules.…”
Section: Initial Conditionsmentioning
confidence: 99%
“…This Wigner sampling can also be used to generate photoabsorption cross-sections. [165][166] Strong approximations are nevertheless encoded in Eq. (46) when used for molecules.…”
Section: Initial Conditionsmentioning
confidence: 99%
“…The S1→S0 oscillator strength ( ) in [10]CPP is distributed towards higher values compared to the one in These two trends contribute to decreasing the fluorescence lifetime ( 56 ) in [10]CPP in comparison to the [8]CPP, because 56 is proportional to <= * <> . 49 Using the mean values for the excitation energies and oscillator strengths, we may estimate that the ratio between fluorescence lifetimes is 3.6. This value is underestimated compared to the experimental value (~15), but correctly indicates the qualitative trend.…”
Section: Decay Mechanismsmentioning
confidence: 99%
“…The program is designed to provide a user‐friendly interface and to allow performing all main tasks of the simulations, from the initial conditions generation to the statistical analysis of the results. In addition, Newton‐X can be used to compute absorption and emission spectra based on the nuclear‐ensemble approach . Either for dynamics or spectrum simulations, Newton‐X works interfaced to a number of different third‐party programs, using several different methods, which automatically provide the needed electronic‐structure information.…”
Section: Introductionmentioning
confidence: 99%
“…Velocities can be set in random directions for a given kinetic energy . To simulate photoexcitation from a well defined quantum state, the recommended method is to create a harmonic‐oscillator Wigner distribution in the initial state, followed by a sampling of positions and velocities according to the oscillator strength to other states (see Eq. below).…”
Section: Introductionmentioning
confidence: 99%
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