Theory of optical rotatory power

Maaskant, W.J.A.; Oosterhoff, L.J.

doi:10.1080/00268976400100371

Cited by 69 publications

(18 citation statements)

References 15 publications

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“…3, 21, 58, and 79-81. In work on light scattering by fluids, Maaskant and Oosterhoof, 79 Keyes and Ladanyi, 3 Hafkensheid and Vlieger, 80 Sipe and Van Kranendonk, 81 and Ladanyi and co-workers 21,58 have employed response functions that depend on both variables r and rЈ. Song, Chandler, and Marcus 82 have developed a dielectric model that accounts explicitly for nonlocality in time.…”

Section: Introductionmentioning

confidence: 99%

Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials

Jenkins

Hunt

2003

The Journal of Chemical Physics

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Section: Introductionmentioning

confidence: 99%

Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials

Jenkins

Hunt

2003

The Journal of Chemical Physics

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“…Besides the "bare" atomic polarizabilities developed by Applequist, 38 another type of distributed polarizabilities, which was first developed by Stone,54,55 is also widely used. Stone's method combines the susceptibility function of the charge density 56 and distributed multipole analysis 57 to calculate distributed polarizabilities of an isolated molecule under an external perturbation. For practical purpose, Stone et al 58,59 devised the constrained density-fitting algorithm.…”

Section: Introductionmentioning

confidence: 99%

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Wang

Yang

2016

The Journal of Chemical Physics

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We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities. Published by AIP Publishing. [http://dx

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“…The concept of distributed polarizability density was first introduced by Maaskant and Oosterhoff in the theory of optical rotation, 31 and was later generalized by Hunt. 32,33 Briefly, the molecular polarizability α can be expressed as a spatial integration of a polarizability density ρ (α) :…”

Section: Locally Integrated Raman Polarizability Densitymentioning

confidence: 99%

High-Resolution Tip-Enhanced Raman Scattering Probes Sub-Molecular Density Changes

Chen¹,

Liu²,

Huang³

et al. 2019

Preprint

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<div><div><div><p>Tip-enhanced Raman spectroscopy (TERS) exhibits new selection rule and sub- nanometer spatial resolution, which is attributed to the plasmonic near-field confinement. Despite recent advances in simulations of TERS spectra under highly confined fields, a simply physical mechanism has remained elusive. In this work we show that single-molecule TERS images can be explained by local sub-molecular density changes induced by the confined near-field during the Raman process. The local sub-molecular density changes determine the spatial resolution in TERS and the gradient-based selection rule. Using this approach we find that the four-fold symmetry of meso-tetrakis(3,5- di-tert-butylphenyl)porphyrin (H2TBPP) TERS images observed in experiments arises from the combination of degenerate normal modes localized in the functional side groups rather than the porphyrin ring as previously considered. As an illustration of the potential of the method, we demonstrate how this new theory can be applied to microscopic structure characterization.</p></div></div></div>

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Theory of optical rotatory power

Cited by 69 publications

References 15 publications

Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials

Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

High-Resolution Tip-Enhanced Raman Scattering Probes Sub-Molecular Density Changes

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