Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimize...Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimized. The results show that the ground state is X^6Σ^＋ of the linear Pu-O-H （C∞v）, its corresponding equilibrium geometry and dissociation energy are RPu-O = 0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH （Cs） and H-Pu-O （C∞v）] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.展开更多
Based on the spherical cavity expansion theory in the elastic half space,the ground surface movement characteristics of shallowly buried explosions are analyzed.The results show that the induced seismic wave is a long...Based on the spherical cavity expansion theory in the elastic half space,the ground surface movement characteristics of shallowly buried explosions are analyzed.The results show that the induced seismic wave is a longitudinal wave in the near zone and a Rayleigh wave in the far zone.The maximum displacement(velocity) of the longitudinal wave and the Rayleigh wave are inversely proportional to the scaled distance,and can be described by exponential function with exponents equal to 1.4 and 0.5,respectively.The vibration frequencies of the waves have almost no change.The vibration frequency of the longitudinal wave approximates the natural vibration frequency of the cavity in the broken area,and the vibration frequency of the Rayleigh wave is about half that of the longitudinal wave.On the same reduced buried depth and reduced distance,the particle displacement is directly proportional to the product of the boundary loading and cavity radius,and is inversely proportional to the transversal wave velocity.Meanwhile,the particle velocity is directly proportional to the boundary loading and inversely proportional to the wave velocity ratio.In the far zone,the buried depth of the explosive only has a slight effect on the longitudinal wave,but has a larger effect on the Rayleigh wave.展开更多
文摘Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimized. The results show that the ground state is X^6Σ^＋ of the linear Pu-O-H （C∞v）, its corresponding equilibrium geometry and dissociation energy are RPu-O = 0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH （Cs） and H-Pu-O （C∞v）] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.
基金Science Fund for Creative Research Group of the National Natural Science Foundation of China under Grant No.51021001China Postdoctoral Science Foundation under Grant No.2013M541675National Natural Science Foundation of China under Grant No.51309233
文摘Based on the spherical cavity expansion theory in the elastic half space,the ground surface movement characteristics of shallowly buried explosions are analyzed.The results show that the induced seismic wave is a longitudinal wave in the near zone and a Rayleigh wave in the far zone.The maximum displacement(velocity) of the longitudinal wave and the Rayleigh wave are inversely proportional to the scaled distance,and can be described by exponential function with exponents equal to 1.4 and 0.5,respectively.The vibration frequencies of the waves have almost no change.The vibration frequency of the longitudinal wave approximates the natural vibration frequency of the cavity in the broken area,and the vibration frequency of the Rayleigh wave is about half that of the longitudinal wave.On the same reduced buried depth and reduced distance,the particle displacement is directly proportional to the product of the boundary loading and cavity radius,and is inversely proportional to the transversal wave velocity.Meanwhile,the particle velocity is directly proportional to the boundary loading and inversely proportional to the wave velocity ratio.In the far zone,the buried depth of the explosive only has a slight effect on the longitudinal wave,but has a larger effect on the Rayleigh wave.
