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- W2352001696 abstract "The DFT-B3LYP method and 6-311++g(d,P) basis set are used to optimize the geometric structure of the ground state of AlF molecule in electric fields ranging from-0.015 to 0.015 a.u..The effects of electric fields on the system energy,bond distance,dipole moment,HOMO-LUMO gaps,charge distribution and the infrared spectrum for the ground states of AlF molecule are studied.The results show that the molecular bond distance,dipole moment,IR intensity and the total atomic charges gradually decrease and the system energy,HOMO-LUMO gaps,and frequence gradually increase as the increase of the external electric field along the molecular axis Al→F.The potential energy curve of the ground states(X1Σ+)of AlF molecule rises and the dissociation energy increases in the external electric field." @default.
- W2352001696 created "2016-06-24" @default.
- W2352001696 creator A5078751587 @default.
- W2352001696 date "2009-01-01" @default.
- W2352001696 modified "2023-09-27" @default.
- W2352001696 title "Study on quantum chemistry of AlF molecular properties in the external electric field" @default.
- W2352001696 hasPublicationYear "2009" @default.
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