title: QUEST-QUadrupolar Exact SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei.
abstract: We present a new program for the exact simulation of solid-state NMR spectra of quadrupolar nuclei in stationary powdered samples which employs diagonalization of the combined Zeeman-quadrupolar Hamiltonian. The program, which we call QUEST (QUadrupolar Exact SofTware), can simulate NMR spectra over the full regime of Larmor and quadrupolar frequency ratios, which encompasses scenarios ranging from high-field NMR to nuclear quadrupole resonance (NQR, where the Larmor frequency is zero) and does not make use of approximations when treating the quadrupolar interaction. With the use of the fast powder averaging scheme of Alderman, Solum, and Grant, exact NMR spectral simulations are only marginally slower than the second-order perturbation theory counterpart. The program, which uses a graphical user interface, also incorporates chemical shift anisotropy and non-coincident chemical shift and quadrupolar tensor frames. The program is validated against newly-acquired experimental data through several examples including: the low-field (79/81)Br NMR spectra of CaBr(2), the (14)N overtone NMR spectrum of glycine, the (187)Re NQR spectra of Re(2)(CO)(10), and lastly the (127)I overtone NQR spectrum of SrI(2), which, to the best of our knowledge, represents the first direct acquisition of an overtone NQR spectrum for a powdered sample.
authors: Department of Chemistry and Centre for Catalysis Research and Innovation, University of Ottawa, Ottawa, Ontario, Canada.
authors: Frédéric A
authors: FA
authors: Perras
authors: Cory M
authors: CM
authors: Widdifield
authors: David L
authors: DL
authors: Bryce