- 作者: 張志強 ; 包健華 ; 許貞雄
- 作者服務機構: 成功大學化學系
- 中文摘要: Under certain circumstance, natural orbitals of excited states have quite unusual hybrid behavior, which is drastically different from that of the familiar cononical orbitals, and gives ambiguous results for the one-electron properties. We show that a simple 2x2 density matrix obtained from a multiconfiguration self-consistent-field calculation is sufficient to reveal the NO behavior in this situation.
- 英文摘要: --
- 中文關鍵字: Excited States; Orbital; Self-Consisted-Field
- 英文關鍵字: 激發態;軌域;自合場