The torsional angle, bridge bond length, bond length alternation, and intramolecular charge transfer were simulated and correlated with the electronic properties, i.e.HOMO, LUMO level, and band gap.

 
  • 以理論分析探討電子特性與分子扭轉角度、施體-受體間鍵長(cháng)、單雙鍵鍵長(cháng)改變量、與分子間電荷轉移的關(guān)連性。
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