CLASSICAL DYNAMICS STUDY OF UNIMOLECULAR DISSOCIATION OF HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE (RDX)

被引:36
作者
SEWELL, TD [1 ]
THOMPSON, DL [1 ]
机构
[1] OKLAHOMA STATE UNIV,DEPT CHEM,STILLWATER,OK 74078
关键词
D O I
10.1021/j100169a033
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The unimolecular dissociation of gas-phase hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) molecule has been investigated by using classical trajectories. A model potential energy surface was constructed to approximately reproduce known features of RDX. Dissociation was assumed to occur by simple N-N bond rupture and concerted triple-bond fission, the principal primary dissociation channels identified in the molecular beam infrared multiphoton dissociation (IRMPD) experiments by Zhao, Hintsa, and Lee [J. Chem. Phys. 1988, 88, 801]. Dissociation rate coefficients, branching ratios, and rotational, vibrational, and translational energy distributions of the products have been determined as a function of ensemble energy for a potential energy surface having barriers of 38.3 and 47.8 kcal/mol to symmetric ring dissociation and N-N bond fission, respectively. Calculated branching ratios and product-energy distributions are found to be in reasonable agreement with the experimental values.
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页码:6228 / 6242
页数:15
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