Dielectric and optical properties of pure liquids by means of ab initio reaction field theory

• A general Onsager-type reaction field theory approach for simulating dielectric and optical properties is proposed, thereby giving a unified description for both macroscopic and microscopic properties of pure liquids. A demonstration is given for ab initio computations of the refractive index, the density fluctuation of the refractive index, and the local field factors of benzene and acetonitrile in the liquid phase, showing good agreement with available experimental data.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Acetonitrile

Benzene

Calculations

Continuum mechanics

Dielectric properties

Mathematical models

Optical properties

Refractive index

Ab initio reaction field theory

Pure liquids

Liquids

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)