Dipole-bound states of the alkali-superhalogen anions: LiBeX3- (X = F, Cl, Br)

作者：Tong Jing; Li Ying^*; Wu Di; Cui Song Hua; Li Zhi Ru; Huang Xu Ri

来源：Chemical Physics Letters, 2010, 496(1-3): 20-24.

DOI：10.1016/j.cplett.2010.07.010

The dipole-bound states of the LiBeX3- (X = F, Cl, Br) anions were predicted at the MP2/aug-cc-pVDZ+5s5p level of theory. Upon electron attachment, the neutral LiBeX3 host shows noteworthy geometrical relaxation, which is accompanied by a significant increase of the dipole moment. The LiBeX3- anions exhibit large vertical electron detachment energies of 539.2-886.5 MeV at the CCSD(T)/aug-cc-pVDZ+6s6P4d level, indicating that the binding of electrons to the alkali-superhalogen LiBeX3 molecules is feasible. In addition, the stabilities of the LiBeX3- anions with respect to the neutral hosts, are found to be closely related to the electronegativity of the X ligands and partial atomic charge localized on Be.

• 出版日期2010-8-20
• 单位吉林大学