Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

Applequist, Jon; Carl, J. R.; Fung, Kwok-Kueng

doi:10.1021/ja00764a010

Cited by 871 publications

(832 citation statements)

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“…An alternative may be a generalisation of the self-consistent polarization model proposed by Silberstein [39] and Applequist [40], and recently significantly developed by Tkatchenko et al [41]. However, models such as these would have to be modified to include the charge-flow polarizabilities to be able to describe the metallic effects described in this article.…”

Section: Discussionmentioning

confidence: 99%

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires

Misquitta

Drummond

Stone³

et al. 2014

Phys. Rev. B

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The non-additive dispersion contribution to the binding energy of three one-dimensional (1D) wires is investigated using wires modelled by (i) chains of hydrogen atoms and (ii) homogeneous electron gases. We demonstrate that the non-additive dispersion contribution to the binding energy is significantly enhanced compared with that expected from Axilrod-Teller-Muto-type triple-dipole summations and follows a different power-law decay with separation. The triwire non-additive dispersion for 1D electron gases scales according to the power law d −β , where d is the wire separation, with exponents β(r s ) smaller than 3 and slightly increasing with r s from 2.4 at r s = 1 to 2.9 at r s = 10, where r s is the density parameter of the 1D electron gas. This is in good agreement with the exponent β = 3 suggested by the leading-order charge-flow contribution to the triwire nonadditivity, and is a significantly slower decay than the ∼ d −7 behaviour that would be expected from triple-dipole summations.

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Section: Discussionmentioning

confidence: 99%

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires

Misquitta

Drummond

Stone³

et al. 2014

Phys. Rev. B

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“…An elaborate model, but yet very simple compared with quantum chemical calculations, is the dipole interaction model of Applequist et al 20,28 based on the earlier work of Silberstein. [29][30][31] In the interaction model ͑IM͒, the atoms of a molecule in an external field interact by means of their atomic induced dipole moments according to classical electrostatics.…”

Section: B the Localized Dipole-dipole Interaction Modelmentioning

confidence: 99%

“…Also, a classical localized model in which the medium effect on the molecular polarizability can be calculated is presented. The method is a modification of a classical dipole interaction model [20][21][22][23] for calculating the molecular polarizability. The results from the model will be compared with time-dependent density functional theory ͑DFT͒ calculations.…”

Section: Introductionmentioning

confidence: 99%

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

Jensen

Swart

Duijnen

et al. 2002

The Journal of Chemical Physics

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We have studied the medium effects on the frequency-dependent polarizability of water by separating the total polarizability of water clusters into polarizabilities of the individual water molecules. A classical frequency-dependent dipole-dipole interaction model based on classical electrostatics and an Unsöld dispersion formula has been used. It is shown that the model reproduces the polarizabilities of small water clusters calculated with time-dependent density functional theory. A comparison between supermolecular calculations and the localized interaction model illustrate the problems arising from using supermolecular calculations to predict the medium perturbations on the solute polarizability. It is also noted that the solute polarizability is more dependent on the local geometry of the cluster than on the size of the cluster.

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“…These polarizabilities are subsequently only correlated in that they influence each other via the fields they generate. This induced-induced interaction may, however, lead to a polarization catastrophe at short interseparations, as an artefact of the sharp (rather than quantummechanically diffuse) point-dipole description [116]. This overpolarization can be avoided by including a smearing function ρ s (u) that damps the dipole-dipole interaction at small scales, starting from the potential of a smeared point charge:…”

Section: Distributed Polarizabilitiesmentioning

confidence: 99%

The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

Poelking

2018

Springer Theses

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The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors The rational design of organic semiconductors for optoelectronic devices relies on a detailed understanding of how their molecular and morphological structure condition the energetics and dynamics of charged and excitonic states. Investigating the role of molecular architecture, conformation, orientation and packing, this work reveals mechanisms that shape the spatially resolved densities of states in organic, small-molecular and polymeric heterostructures and mesophases. The underlying computational framework combines multiscale simulations of the material morphology at atomistic and coarse-grained resolution with a long-range-polarized embedding technique to resolve the electronic structure of the molecular solid. We show that longrange electrostatic interactions tie the energetics of microscopic states to the mesoscopic structure, with a qualitative and quantitative impact on charge-carrier level profiles across organic interfaces. The computational approach provides quantitative access to the charge-density-dependent opencircuit voltage of planar heterojunctions. The derived and experimentally verified relationships between molecular orientation, architecture, level profiles and open-circuit voltage rationalize the acceptor-donor-acceptor pattern for donor materials in high-performing solar cells. Proposing a pathway for barrier-less dissociation of charge transfer states, we highlight how mesoscale fields generate charge splitting and detrapping forces in systems with finite interface roughness. The associated design rules reflect the dominant role played by lowest-energy configurations at the interface. Acknowledgements 121 Die (nicht-)lokale Zustandsdichte elektronischer Anregungen in organischen Halbleitern List of Publications 123Bibliography 125 Chapter 1 Organic Electronics in a NutshellThe discovery of conductive polymers in the 1970s [1,2] -rewarded with the Nobel prize in chemistry in the year 2000 -and subsequent development of the first polymeric electronic devices in the 1980s [3-5] have marked the beginnings of a vast interdisciplinary research field referred to as organic electronics. Drawing from both polymeric and small-molecular semiconductors, organic thin-film transistors, solar cells, light-emitting diodes, photodetectors and sensors name just a few out of many applications that make use of the supreme chemical versatility and mechanical flexibility of the underlying "soft" molecular materials. Furthermore enabling low-temperature solution-based processing, printing and spray coating, organic electronics is set to complement the conventional silicon-based electronics in diverse waysadding functionality and improving sustainability. This introductory chapter will provide a short review of the materials and device physics, as well as of new trends and challenges that emerged in the field over the past decade. MaterialsOrganic semiconductors are molecular materials that exist at the interface between orga...

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Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

Cited by 871 publications

References 1 publication

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

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