Ab Initio and Nonlocal Density Functional Study of l , 3 > 5-trinitro-s-triazine ( RDX ) Conformers

@inproceedings{RiceAbIA,
  title={Ab Initio and Nonlocal Density Functional Study of l , 3 > 5-trinitro-s-triazine ( RDX ) Conformers},
  author={Betsy M. Rice and Cary F. Chabalowski}
}
Geometry optimizations and normal-mode analyses of three conformers of 1,3,5-trinitro-s-triazine (RDX) are performed using second-order Moller-Plesset (MP2) and nonlocal density functional theory (DFT) methods. The density function used in this study is B3LYP. The three conformers of RDX are distinguished mainly by the arrangement of the nitro groups relative to the ring atoms of the RDX molecule. N02 groups arranged in either pseudoequatorial or axial positions are denoted with (E) or (A… CONTINUE READING

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1 Excerpt

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