Electron scattering from trans 1,3-butadiene molecule: cross-sections, oscillator strength and VUV photoabsorption cross-sections

Boechat-Roberty, H. M.; Uhl, Elmar; Bernini, Rafael B.; Lopes, M. C. A.; Rocco, Maria Luiza M.; Lucas, C.A.; Rocha, Alexandre B.; Bielschowsky, Carlos Eduardo; Souza, G. G. B. de

doi:10.1140/epjd/e2012-30473-9

Cited by 3 publications

(2 citation statements)

References 31 publications

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“…Nevertheless, the lowest-energy transition is characterized by the largest OS value (0.66). This is consistent with the theoretical results of Boechat-Roberty et al…”

Section: Os Distributions From Tddftmentioning

confidence: 99%

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Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra

et al. 2016

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The effectiveness of solar energy capture and conversion materials derives from their ability to absorb light and to transform the excitation energy into energy stored in free carriers or chemical bonds. The Thomas–Reiche–Kuhn (TRK) sum rule mandates that the integrated (electronic) oscillator strength of an absorber equals the total number of electrons in the structure. Typical molecular chromophores place only about 1% of their oscillator strength in the UV–vis window, so individual chromophores operate at about 1% of their theoretical limit. We explore the distribution of oscillator strength as a function of excitation energy to understand this circumstance. To this aim, we use familiar independent-electron model Hamiltonians as well as first-principles electronic structure methods. While model Hamiltonians capture the qualitative electronic spectra associated with π electron chromophores, these Hamiltonians mistakenly focus the oscillator strength in the fewest low-energy transitions. Advanced electronic structure methods, in contrast, spread the oscillator strength over a very wide excitation energy range, including transitions to Rydberg and continuum states, consistent with experiment. Our analysis rationalizes the low oscillator strength in the UV–vis spectral region in molecules, a step toward the goal of oscillator strength manipulation and focusing.

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“…Nevertheless, the lowest-energy transition is characterized by the largest OS value (0.66). This is consistent with the theoretical results of Boechat-Roberty et al…”

Section: Os Distributions From Tddftmentioning

confidence: 99%

“…Nevertheless, the lowest-energy transition is characterized by the largest OS value (0.66). This is consistent with the theoretical results of Boechat-Roberty et al 30 Figure 3a summarizes the integrated OS distributions for C 2n H 2n+2 (n = 1, 7). The lowest-excitation energy drops, and its OS grows with chain length.…”

Section: Os Distributions From Tddftmentioning

confidence: 99%

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra

et al. 2016

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Quantum dynamics study of singlet–triplet transitions in s-trans-1,3-butadiene

Nikoobakht

Köppel

2016

Chemical Physics Letters

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Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction

Oliveira

Jalbert

Rocha

2019

The Journal of Chemical Physics

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Transition energies and generalized oscillator strengths (GOSs) for transitions up to 6.3 eV of carbon disulfide were calculated at the multireference configuration interaction level. It is shown that the consideration of the vibronic coupling mechanism is essential to establish not only a quantitative but also a qualitative profile of the GOS, as a function of the momentum transferred, for the dipole forbidden transitions (Σg+1→1Σu− and Σg+1→1Δu). For the dipole allowed Σg+→Σu+ transition, the calculated GOS is in good agreement with the available experimental data.

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Electron scattering from trans 1,3-butadiene molecule: cross-sections, oscillator strength and VUV photoabsorption cross-sections

Cited by 3 publications

References 31 publications

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra

Quantum dynamics study of singlet–triplet transitions in s-trans-1,3-butadiene

Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction

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