The singlet vertical excited states of free-base porphin(FBP)have been investigated by TDDFT, ZINDO and INDO /S.
运用TDDFT、ZINDO、INDO/S三种量子化学理论方法，对卟吩的单线垂直激发态进行了理论计算与归属研究。
The electronic spectrum and the third order nonlinear polarizability of this supramolecule were examined by ZINDO SOS method.
用ZINDOSOS方法对分子的电子光谱，三阶非线性极化率进行了计算。
In order to investigate the effect of substituents on the two-photon absorption properties(TPA), the one-and two-photon absorption properties were theoretically studied by using ZINDO/SOS method.
利用ZINDO/SOS方法，从理论上研究了对称和不对称取代两种情况下，取代基对二噻吩并噻吩衍生物单双光子吸收性质的影响。
In order to investigate the effect of substituents on the two-photon absorption properties(TPA), the one-and two-photon absorption properties were theoretically studied by using ZINDO/SOS method.
利用ZINDO/SOS方法，从理论上研究了对称和不对称取代两种情况下，取代基对二噻吩并噻吩衍生物单双光子吸收性质的影响。
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