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- W2361034703 abstract "In different external electric fields(0～2.571 125×1010 V/m) along the bond Al-F direction,for AlF molecule,the optimized ground state parameters,charge distribution,dipole moment,HOMO energy level,LUMO energy level,energy gap and fermi level are obtained using density functional theory(DFT) LSDA based on the B3LYP/3-21G* basis set level.Then,in the effect of the same external electric fields,excitation energies and oscillator strengths of AlF molecule are studied using hybrid CIS-LSDA and the same basis set.The results show that,with the increase of external electric field intensity,the total energy of AlF molecule firstly increases and then decreases,the electric dipole moment first decreases and then increases,and the bond length of the ground state firstly decreases,then increases,and finally continually decreases;The electric field makes some oscillators strength increasing,while some oscillators strength decreasing.The impact of external electric field is more complex.These results show that the external electric field affects spectral intensity of electronic transitions." @default.
- W2361034703 created "2016-06-24" @default.
- W2361034703 creator A5048414073 @default.
- W2361034703 date "2012-01-01" @default.
- W2361034703 modified "2023-09-23" @default.
- W2361034703 title "Molecular Structure and Excited States of AlF under Strong Electric Fields" @default.
- W2361034703 hasPublicationYear "2012" @default.
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