Ab initio calculations of three-photon absorption

• We present large scale ab initio calculations of three-photon absorption of a series of dithienothiophene based charge transfer molecules using response theory within the random phase approximation. The structure-to-property relations obtained for the three-photon absorption cross-sections are discussed and compared with those for one- and two-photon absorption.

Ämnesord

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

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

Nyckelord

multiphoton ionization spectroscopy

2-photon absorption

response functions

cross-sections

state

benzene

phase

chromophores

excitation

transition

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