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DFT Investigation of Nuclear 14 N Quadrupole Coupling Constants for Four HMX Polymorphs
Author(s) -
Shi Liangwei,
Wu Wenming,
Qin Guangming,
Lü Jian,
Chen Minbo,
Zhao Gang
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090107
Subject(s) - chemistry , quadrupole , coupling constant , explosive material , cluster (spacecraft) , asymmetry , density functional theory , nuclear quadrupole resonance , basis set , coupled cluster , molecule , computational chemistry , molecular physics , atomic physics , nuclear magnetic resonance , physics , quantum mechanics , organic chemistry , computer science , programming language
Density functional theory investigation of 14 N 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) level gives better agreement with experiment. This approach was subsequently applied to α , γ , and δ ‐HMXs. The difference of simulated 14 N NQR frequency was found. The NQR spectrum is useful for the study of explosive or propellant on their detection, phase transition, and aging process.