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Density functional theory investigation of 14N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (η) of β‐HMX, single molecule model is found to be worse than cluster model. The calculated results are more sensitive to the proper model than to the basis set. The calculation for β‐HMX using cluster model at B3LYP/6‐311++G(d,p)...
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