- 作者: 林繼雄; 蘇利利; 溫聰明
- 作者服務機構: Contribution from the Department of Chemistry, National Cheng Kung University, Tainan, Taiwan, China
- 中文摘要: The variation of appointed parameter values in the Pariser-Parr-Pople SCFMO treatment is studied rigorously using aniline and γ-pyrone as model systems. Their effect on computation results is never ignorable. The most dominant factor is the core charge distribution, which is required to be accurate to 0.01 electron unit if truly reasonable result is to be expected. The propriety of appointing one-electron resonance integrals as empirical parameters in studying electronic transition energies is verified. Relative polarization Q of parameters and relative polarizability k of interested physical observables are defined and are utilized in the comparative study on the effects of the variation of parameters in the treatment. A conclusion obtained is that it is possible to change energy factors of the system while keeping its structural factors unchanged through the simultaneous variation of the valence-state ionization potential and the one-center repulsion integral of any atom in the system.
- 英文摘要: --
- 中文關鍵字: --
- 英文關鍵字: --