摘要
The generalized oscillator strengths of the dipole-forbidden excitations of the ^(1)A_(2) of H_(2)O and D_(2)O were calculated with the time dependent density functional theory,by taking into account the vibronic effect.It is found that the vibronic effect converts the dipole-forbidden excitation of the ^(1)A_(2) into a dipole-allowed one,which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer region.The present investigation shows that the vibronic effect of H_(2)O is slightly stronger than that of D_(2)O,which exhibits a clear isotopic effect.
作者
张倍源
王礼涵
朱剑辉
徐卫青
马子茹
赵小利
吴勇
朱林繁
Bei-Yuan Zhang;Li-Han Wang;Jian-Hui Zhu;Wei-Qing Xu;Zi-Ru Ma;Xiao-Li Zhao;Yong Wu;Lin-Fan Zhu(Department of Modern Physics,University of Science and Technology of China,Hefei 230026,China;Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China;Department of Physics,Yantai University,Yantai 264005,China;Institute of Applied Physics and Computational Mathematics,Beijing 100088,China;School of Physics and Information Technology,Shaanxi Normal University,Xi'an 710119,China;HEDPS,Center for Applied Physics and Technology,Peking University,Beijing 100084,China)
基金
Project supported by the National Natural Science Foundation of China(Grant Nos.12334010,12174259,and 11604003)。
