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

作者：Pati Ranjit; Pink R H; Scheicher R H; Sahoo Narayan; Ray S N; Das T P^*

来源：Applied Magnetic Resonance, 2012, 43(4): 591-617.

DOI：10.1007/s00723-012-0385-y

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 We also present our unpublished theoretical results for cocaine with an HCl molecule attached.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

• 出版日期2012-12