Fundamental Optical Properties of Linear and Cyclic Alkanes: VUV Absorbance and Index of Refraction

Costner, Elizabeth A.; Long, Brian K.; Navar, Carlos; Jockusch, Steffen; Lei, Xuegong; Zimmerman, Paul; Campion, Alan; Turro, Nicholas J.; Willson, C. Grant

doi:10.1021/jp903435c

Cited by 62 publications

(60 citation statements)

References 36 publications

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“…The latter has been calculated using literature data at room temperature in the visible 13 which have been extended to lower temperatures and higher frequencies by using the Clausius-Mossotti relation and Chauchy coefficients for n-hexane. 14 In particular one obtains…”

Section: Discussionmentioning

confidence: 99%

Ultraviolet and visible Brillouin scattering study of viscous relaxation in 3-methylpentane down to the glass transition

Benassi

Nardone

Giugni

2012

The Journal of Chemical Physics

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Brillouin light scattering spectra from transverse and longitudinal acoustic waves in liquid and supercooled 3-methylpentane have been collected from room temperature down to 80 K, just above the glass transition. Spectra at different wave vectors have been obtained using 532 nm and 266 nm excitation. We found evidence of a shear relaxation with a characteristic time of 100 s at the glass transition which only partly accounts for the relaxation observed in the propagation and attenuation of the longitudinal modes. The inclusion of a relaxing bulk viscosity contribution with a relaxation time of the order of 10(2) ns at the glass transition is found to adequately reproduce the experimental data including transient grating data at a much lower frequency. A consistent picture of relaxed shear and bulk moduli as a function of temperature is derived. These two quantities are found to be related by a linear relation suggesting that a Cauchy-like relation holds also above the glass transition.

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Section: Discussionmentioning

confidence: 99%

Ultraviolet and visible Brillouin scattering study of viscous relaxation in 3-methylpentane down to the glass transition

Benassi

Nardone

Giugni

2012

The Journal of Chemical Physics

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“…22. Calculations, as well as experiments on linear alkanes, 70 indicate that the lowest excited states in polyethylene are of a Rydberg type. This explains both the low values of the experimental or calculated ionization potential, and the inability of our calculation to reproduce the lowest excited states.…”

Section: Calculationsmentioning

confidence: 96%

Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers

Lorenz

Usvyat

Schütz

2011

The Journal of Chemical Physics

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We present a density fitted local configuration interaction singles (CIS) method for calculating optical band gaps in 1D-periodic systems. The method is based on the Davidson diagonalization procedure, carried out in the reciprocal space. The one-electron part of the matrix-vector products is also evaluated in the reciprocal space, where the diagonality of the Fock matrix can be exploited. The contraction of the CIS vectors with the two electron integrals is performed in the direct space in the basis of localized occupied (Wannier) and virtual (projected atomic) orbitals. The direct space approach allows to utilize the sparsity of the integrals due to the local representation and locality of the exciton. The density fitting approximation employed for the two electron integrals reduces the nominal scaling with unit cell size to O(N 4 ). Test calculations on a series of prototypical systems demonstrate that the method in its present stage can be used to calculate the excitonic band gaps of polymers with up to a few dozens of atoms in the cell. The computational cost depends on the locality of the exciton, but even relatively delocalized excitons occurring in the polybiphenyl in the parallel orientation, can be routinely treated with this method.

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“…54 Computed Molecular Orbital Structures. The differences in the structures of the molecular orbitals from DFT calculations provide a rationalization for the change in .…”

Section: Linear Regression Analyses Of the Values Of Versus D Yieldementioning

confidence: 99%

Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol)

et al. 2017

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This paper describes charge transport by tunneling across self-assembled monolayers (SAMs) of thiolterminated derivatives of oligo(ethylene glycol) (HS(CH 2 CH 2 O) n CH 3 ; HS(EG) n CH 3 ); these SAMs are positioned between gold bottom electrodes and Ga 2 O 3 /EGaIn top electrodes and are of the form: SAMs of oligo(ethylene glycol)s using interactions among the high-energy, occupied orbitals associated with the lone-pair electrons on oxygen. According to calculations using density functional theory (DFT), these orbitals-localized orbitals predominately on the backbone oxygen atoms-are lower in energy (E MO = -6.8--7.2 eV), but more delocalized (due to interactions between orbitals on neighboring oxygen atoms), than the highest occupied molecular orbital (HOMO, E MO : ~-5.7 eV) localized on sulfur. Nonetheless, the existence of these high-energy, delocalized occupied orbitals, which are not present in analogous n-alkanethiols (E MO < -8.5 eV for orbitals associated with CH 2 ), rationalize the low value of β. SAMs of oligo(ethylene glycol)s (and of oligomers of glycine). SAMs based on S(EG) n CH 3 are, in this mechanism, good conductors (by hole tunneling), but good insulators (by electron and/or hole drift conduction)-an unexpected observation that suggests SAMs derived from these or electronically similar molecules as a new class of electronic materials. A second but less probable mechanism for this unexpectedly low value of β for SAMs of S(EG) n CH 3 rests on the 3 possibility of disorder in the SAM, and a systematic discrepancy between different estimates of the thickness of these SAMs.4

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Fundamental Optical Properties of Linear and Cyclic Alkanes: VUV Absorbance and Index of Refraction

Cited by 62 publications

References 36 publications

Ultraviolet and visible Brillouin scattering study of viscous relaxation in 3-methylpentane down to the glass transition

Ultraviolet and visible Brillouin scattering study of viscous relaxation in 3-methylpentane down to the glass transition

Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers

Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol)

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