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Density-functional-...
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution
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Ferrighi, Lara (författare)
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Frediani, Luca (författare)
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Cappelli, Chiara (författare)
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- Salek, Pawel (författare)
- KTH,Teoretisk kemi
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi
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Helgaker, Trygve (författare)
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Ruud, Kenneth (författare)
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- Engelska.
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 425:4-6, s. 5593-5603
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Density-functional theory and the polarizable continuum model have been used to calculate the electric-field-induced second harmonic generation of a series of push-pull phenylpolyenes in chloroform solution. The calculations have been performed using both the Becke 3-parameter Lee-Yang-Parr functional and the recently developed Coulomb-attenuated method functional. Solvation has been investigated by examining the effects of the reaction field, non-equilibrium solvation, geometry relaxation, and cavity field. The inclusion of solvent effects leads to significantly better agreement with experimental observations.
Nyckelord
- polarizable continuum model
- nonequilibrium solvation
- vibrational absorption
- circular-dichroism
- pure liquids
- molecules
- exchange
- solvent
- spectra
- nonlinearities
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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