Chun-Chi Shih

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In this paper, density functional theory (DFT) with asymptotically corrected potentials is used to investigate CH(3)CN, CH(3)NC, CH(3)SCN, and CH(3)NCS molecules. For the energies of σ* and π* temporary anion states, the stabilized Koopmans' theorem (S-KT) using long-range correction functional and stabilized Koopmans-based (S-KB) approximation using local(More)
The Koopmans-based (KB) approximation is used to investigate the ionization potentials of ferrocene and dibenzene chromium in density functional theory. As to the energies of low-lying temporary anion states of these transition metal complexes, the stabilization method coupled with KB approximation (S-KB) is adopted. Here, the stabilization is accomplished(More)
In this paper, density functional theory is used to investigate (benzene)chromium tricarbonyl, (cyclopentadienyl)manganese tricarbonyl, (1,3-butadiene)iron tricarbonyl, and (cyclopentadienyl)cobalt dicarbonyl. For the energies of low-lying temporary anion states, the stabilized Koopmans-based (S-KB) and stabilized Koopmans theorem (S-KT) methods are(More)
The stabilization method is used in conjunction with Koopmans-based approximation to calculate the energies of pi* temporary anion states of a series of substituted benzenes in density functional theory. In this approach, the Koopmans expression is corrected due to the consideration of the integer discontinuities in the exact exchange-correlation potential.(More)
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