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Hyper Raman spectra calculated in a time-dependent Hartree-Fock method
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
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2012 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 110, no 19-20, 2315-2320 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2012. Vol. 110, no 19-20, 2315-2320 p.
Keyword [en]
hyper Raman scattering, Hartree-Fock
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-107048DOI: 10.1080/00268976.2012.659681ISI: 000310570200002OAI: oai:DiVA.org:kth-107048DiVA: diva2:574581
Funder
Swedish e‐Science Research Center
Note

QC 20121206

Available from: 2012-12-06 Created: 2012-12-06 Last updated: 2017-12-07Bibliographically approved

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Ågren, Hans

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