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Nuclear Quadrupole ...
Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials : Theoretical Study
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Pati, Ranjit (author)
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Pink, R. H. (author)
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- Scheicher, Ralph H. (author)
- Uppsala universitet,Materialteori
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Sahoo, Narayan (author)
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Ray, S. N. (author)
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Das, T. P. (author)
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(creator_code:org_t)
- 2012-11-28
- 2012
- English.
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In: Applied Magnetic Resonance. - : Springer Science and Business Media LLC. - 0937-9347 .- 1613-7507. ; 43:4, s. 591-617
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- There has been a growing interest in nuclear quadrupole resonance (NQR) techniques useful for the detection of explosives and drugs in solid state systems. This paper uses the first-principles one-electron Hartree-Fock theoretical method to study the nuclear quadrupole interaction parameters e (2) qQ and eta for the N-14 nuclei in the explosives RDX and beta-HMX as well as the drugs cocaine and heroin. It has been found in our earlier published investigations reviewed here that there is very good agreement for our calculated e (2) qQ and eta for N-14, for all these four systems, and experiment. We also present our unpublished theoretical results for cocaine with an HCl molecule attached. We successfully explain quantitatively the drastic decrease in e (2) qQ in going to cocaine-HCl from cocaine-free base as well as the observed substantial increase in eta and discuss the implications of these dramatic changes for NQR detection in general.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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