A numerical verification of the Clausius-Mossotti relation

Steffan, J.; Richter, K.R.

doi:10.1109/20.106370

Cited by 8 publications

(4 citation statements)

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“…In this study, a systematic computational approach to precisely predict the dielectric constant of gas molecules is conducted based on the well-known Clausius−Mossotti equation. 14 Electronic properties, such as the dielectric strength, electron affinity, highest occupied molecular orbital (HOMO)−lowest unoccupied molecular orbital (LUMO) gap, and electronic spatial extent gap, are further introduced to optimize the Clausius−Mossotti equation. Under the introduction of a suitable variable into the equation, the dielectric constants of gaseous organic molecules are highlighted to be more accurately predicted compared to the Clausius−Mossotti equation.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In this study, a systematic computational approach to precisely predict the dielectric constant of gas molecules is conducted based on the well-known Clausius–Mossotti equation . Electronic properties, such as the dielectric strength, electron affinity, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, and electronic spatial extent gap, are further introduced to optimize the Clausius–Mossotti equation.…”

Section: Introductionmentioning

confidence: 99%

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Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules

Go,

Kim

2024

J. Phys. Chem. A

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A rapid prediction of the dielectric constants from a wide range of organic compounds is of paramount importance given the pressing need to find alternatives to SF6, one of the seven greenhouse gases. However, the availability of a universally applicable equation for predicting dielectric constants remains limited. This study endeavors to systematically develop a universal equation for predicting the dielectric constants of gaseous organic molecules in a systematic manner. The reliability of these newly developed equational protocols is evaluated through both quantitative (i.e., root-mean-squared deviation) and qualitative (i.e., Spearman’s rank correlation coefficient) analyses. Equational optimization of the traditionally unreliable Clausius–Mossotti equation highlights the critical role of selecting a suitable variable to be incorporated into an adapted Clausius–Mossotti equation, ultimately enhancing the predictive accuracy. Furthermore, it is revealed that the nature of the chosen variable has a more significant impact on prediction accuracy than the quantity of variables introduced. These findings shed light on the ongoing efforts of developing a dependable protocol for predicting not only dielectric constants but also other vital insulating properties, such as dielectric strength.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules

Go,

Kim

2024

J. Phys. Chem. A

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“…40 chemical parameters, including polarizability, number density, and dielectric constant in a vacuum. 41 More recently, computational methodologies have been leveraged to enhance the prediction accuracy of dielectric and electrochemical properties. By incorporating computationally predictable key parameters into existing equational protocols, researchers have achieved notable improvements in the prediction accuracy of dielectric strengths and dielectric constants.…”

Section: Introductionmentioning

confidence: 99%

“…For example, Jang et al employed density functional theory (DFT) calculations in conjunction with equational protocols to accurately forecast the dielectric strengths of organic compounds based on their DFT-calculated polarizabilities and ionization energies . Steffan et al introduced the Clausius–Mossotti relation, an equational protocol, to elucidate the correlation between the dielectric constant of an organic compound and its physical/chemical parameters, including polarizability, number density, and dielectric constant in a vacuum . More recently, computational methodologies have been leveraged to enhance the prediction accuracy of dielectric and electrochemical properties.…”

Section: Introductionmentioning

confidence: 99%

Highly Efficient Prediction of Dielectric and Electrochemical Properties of Organic Compounds Assisted by Artificial Intelligence

Shin,

Song,

et al. 2024

Ind. Eng. Chem. Res.

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A compact Raman converter for UV-VIS spectrometers

Bisson

Whitten

2015

Review of Scientific Instruments

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A small form factor, easily constructed converter that adapts fiber coupled UV/VIS CCD detector-based spectrometers into a right angle scattering Raman spectrometer is described. Its design philosophy and design are discussed. An example measurement, the depolarization ratio of carbon tetrachloride, a classic Raman test compound, is presented. The unique instrument features a blue-violet (405 nm wavelength) diode laser that takes advantage of the inverse fourth power wavelength dependence of Raman scattering. The converter also features Glan-Thompson polarizing prisms that enable measurement of depolarization ratios. The spectrometer is also capable of measuring a standard Raman spectrum. A fiber optic link offers flexibility when adapting the converter to any spectrometer system that accepts a fiber optic input. The performance of the instrument is critically discussed in the context of an example measurement.

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A numerical verification of the Clausius-Mossotti relation

Cited by 8 publications

References 1 publication

Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules

Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules

Highly Efficient Prediction of Dielectric and Electrochemical Properties of Organic Compounds Assisted by Artificial Intelligence

A compact Raman converter for UV-VIS spectrometers

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