Title

Nuclear quadrupole interactions in nuclear quadrupole resonance detection of energetic and controlled materials: Theoretical study

Authors

Ranjit Pati, Michigan Technological UniversityFollow
R. H. Pink, State University of New York
R. H. Scheicher, Uppsala University
Narayan Sahoo, University of Texas
S. N. Ray
T. P. Das, State University of New York

Document Type

Article

Publication Date

11-28-2012

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 e² qQ and η for the ¹⁴N nuclei in the explosives RDX and β-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 e² qQ and η for ¹⁴N, 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 We also present our unpublished theoretical results for cocaine with an HCl molecule attached.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 e² qQ in going to cocaine-HCl from cocaine-free base as well as the observed substantial increase in η and discuss the implications of these dramatic changes for NQR detection in general.

Publisher's Statement

© Springer-Verlag 2012. Publisher's version of record: https://doi.org/10.1007/s00723-012-0385-y

Publication Title

Applied Magnetic Resonance

Recommended Citation

Pati, R., Pink, R. H., Scheicher, R. H., Sahoo, N., Ray, S. N., & Das, T. P. (2012). Nuclear quadrupole interactions in nuclear quadrupole resonance detection of energetic and controlled materials: Theoretical study. Applied Magnetic Resonance, 43(4), 591-617. http://doi.org/10.1007/s00723-012-0385-y
Retrieved from: https://digitalcommons.mtu.edu/physics-fp/106