Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study

    Authors

    R. Pati; R. H. Pink; R. H. Scheicher; N. Sahoo; S. N. Ray;T. P. Das

    Comments

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    Abbreviated Journal Title

    Appl. Magn. Reson.

    Keywords

    MANY-BODY APPROACH; ELECTRONIC-STRUCTURE; HYPERFINE INTERACTION; MOLECULAR STRUCTURE; CRYSTAL-STRUCTURE; ROTATING-FRAME; GROUND-STATE; BASIS-SETS; N-14; FIELD; Physics, Atomic, Molecular & Chemical; Spectroscopy

    Abstract

    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 We also present our unpublished theoretical results for cocaine with an HCl molecule attached.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.

    Journal Title

    Applied Magnetic Resonance

    Volume

    43

    Issue/Number

    4

    Publication Date

    1-1-2012

    Document Type

    Article

    Language

    English

    First Page

    591

    Last Page

    617

    WOS Identifier

    WOS:000311755700012

    ISSN

    0937-9347

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