- 作者: Chong, Delano P.
- 作者服務機構: 中央研究院原子與分子科學研究所
- 中文摘要: The vertical ionization potentials of OF/sub 2/, HNF/sub 2/, and CH/sub 2/F/sub 2/ were computed by the deMon density functional program. The results are compared with earlier calculations and with experiment. The average absolute deviation of the 21 computed ionization potentials of the outer valence electrons from experiment is 0.44eV, which compares well with 0.37eV for frozen-orbital configuration-interaction calculations. Although this performance is not as good as perturbation corrections to Koopmans' theorem, the computation requirements are much less demanding.
- 英文摘要: --
- 中文關鍵字: Density Functional Method; Local Density Approximation; Vertical Ionization Potential; Oxygen Difluoride; Outer Valence Electron; Perturbation
- 英文關鍵字: 密度函數法;定域密度逼近法;垂直式游離能;二氟化氧;外層共價電子;微擾