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Ab Initio Excited-S...
Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
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- Scott, Mikael (författare)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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- Rehn, Dirk R. (författare)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
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- Dreuw, Andreas (författare)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany Teoretisk kemi och biologi (creator_code:org_t)
- 2021-05-25
- 2021
- Engelska.
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Ingår i: Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185 .- 1948-7185. ; 12:21, s. 5132-5137
- Relaterad länk:
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https://pubs.acs.org...
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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
- Excited-state rotatory strengths are reported for the first time at a correlated ab initio level, here with the algebraic diagrammatic construction scheme of the polarization propagator up to the third order. To demonstrate the capabilities of this computational approach, the gas phase S-1 electronic circular dichroism spectra of the bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been calculated at the ADC(3) level of theory. Furthermore, the solution excited-state spectra of the energetically lowest conformer of R-(+)-1,1'-bi(2-naphthol) have been computed with inclusion of a polarizable continuum model at the ADC(2) level of theory.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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