The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT,ZINDO and INDO /S.

 
  • 運用TDDFT、ZINDO、INDO/S三種量子化學(xué)理論方法;對卟吩的單線(xiàn)垂直激發(fā)態(tài)進(jìn)行了理論計算與歸屬研究.
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