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Hyper Raman spectra...
Hyper Raman spectra calculated in a time-dependent Hartree-Fock method
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- Mohammed, Abdelsalam (författare)
- KTH,Teoretisk kemi och biologi
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi
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- Ringholm, Magnus (författare)
- Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
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- Thorvaldsen, Andreas J. (författare)
- Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
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- Ruud, Kenneth (författare)
- Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
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(creator_code:org_t)
- 2012-04-11
- 2012
- Engelska.
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 110:19-20, s. 2315-2320
- 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
- Hyper Raman scattering (HRS) of the benzonitrile (BN) and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) molecules is studied by means of ab initio calculations. The computational procedure employs a recently developed methodology for the analytic calculations of frequency-dependent polarizability gradients of arbitrary order, including perturbation dependent basis sets. The result are compared to normal Raman scattering (NRS) and coherent anti-Stokes Raman scattering (CARS) that previously have been studied using the same technology. It is found that some suppressed or silent modes in CARS and NRS spectra are clearly seen in HRS, and that although under general excitation conditions the HRS intensities are much lower than for CARS and NRS, HRS provides complementary information useful for target identification.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- hyper Raman scattering
- Hartree-Fock
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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