本計畫利用密度泛函理論研究多原子分子暫陰離子態。我們採用穩定庫氏法搭配遠程修正泛函計算暫陰離子態能量。 穩定乃藉由改變尺度因子例如適當擴散函數指數達成。 暫陰離子態能量則經由探討特徵值和尺度參數之間的關係來鑑定。 Density functional theory is used to investigate the temporary anion states of polyatomic molecules. The stabilized Koopmans’ theorem using long-range corrected functional is adopted for the energies of temporary anion states. Stabilization is accomplished by varying the scaling factor such as exponents of appropriate diffuse functions. The energies of temporary anion states are identified by investigating the relationship between the resultant eigenvalues and scale parameter.
