This paper investigates the effect of Lorentz local field correction （LFC） on the propagation of ultrashort laser pulses in a para-nitroaniline molecular medium under resonant and nonresonant conditions by solving n...This paper investigates the effect of Lorentz local field correction （LFC） on the propagation of ultrashort laser pulses in a para-nitroaniline molecular medium under resonant and nonresonant conditions by solving numerically the full-wave Maxwell-Bloch equations beyond slowly-varying envelope approximation and rotating-wave approximation. The effect of the LFC is considerably obvious when pulses with large areas propagate in the dense molecular medium. In the case of resonance, the group velocity of the sub-pulses split from the incident pulse along propagation is severely decreased by the LFC, especially for the latest sub-pulse. However, in the case of nonresonance, the influence of the LFC on the temporal evolution of the pulse is less obvious and lacks homogeneity with an increase in incident pulse area, propagation distance and molecular density.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
We describe high-level ab initio calculations on the BH_(2),HBF,HBCl and HBBr radicals.Molecular structure,vibrational frequencies and potential energy curves of the ground state and the first excited state,which are ...We describe high-level ab initio calculations on the BH_(2),HBF,HBCl and HBBr radicals.Molecular structure,vibrational frequencies and potential energy curves of the ground state and the first excited state,which are two Renner-Teller components for a^(2)Πstate at linearity,are studied using the basis sets aug-cc-pVTZ and icMRCI+Q technique.On the basis of the potential energy curves,a reliable potential energy barrier to dissociation HB+X(X=F,Cl,Br)fragments and to linearity are given.The ab initio results will add some understanding on the spectrum and the photo-dissociation dynamics of the series of radicals.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 10974121)the National Basic Research Program of China (Grant No. 2006CB806000)the Open Fund of the State Key Laboratory of High Field Laser Physics(Shanghai Institute of Optics and Fine Mechanics)
文摘This paper investigates the effect of Lorentz local field correction （LFC） on the propagation of ultrashort laser pulses in a para-nitroaniline molecular medium under resonant and nonresonant conditions by solving numerically the full-wave Maxwell-Bloch equations beyond slowly-varying envelope approximation and rotating-wave approximation. The effect of the LFC is considerably obvious when pulses with large areas propagate in the dense molecular medium. In the case of resonance, the group velocity of the sub-pulses split from the incident pulse along propagation is severely decreased by the LFC, especially for the latest sub-pulse. However, in the case of nonresonance, the influence of the LFC on the temporal evolution of the pulse is less obvious and lacks homogeneity with an increase in incident pulse area, propagation distance and molecular density.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction （icMRCIq-Q） with different basis sets aug-cc-pVXZ （X=T, Q, 5）. For the first time, the potential energy curves of electronic states of CF2 related icMRCI＋Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金Supported by the National Natural Science Foundation of China under Grant Nos 11647011,11605105 and 11604181the Shandong Provincial Natural Science Foundation of China under Grant No 2016ZRB01A38
文摘We describe high-level ab initio calculations on the BH_(2),HBF,HBCl and HBBr radicals.Molecular structure,vibrational frequencies and potential energy curves of the ground state and the first excited state,which are two Renner-Teller components for a^(2)Πstate at linearity,are studied using the basis sets aug-cc-pVTZ and icMRCI+Q technique.On the basis of the potential energy curves,a reliable potential energy barrier to dissociation HB+X(X=F,Cl,Br)fragments and to linearity are given.The ab initio results will add some understanding on the spectrum and the photo-dissociation dynamics of the series of radicals.
