为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......

运用ZINDO和INDO/S两种量子化学理论方法,对紫细菌(Rhodopseudomonas(Rps.)viridis)光合反应中心色素分子簇的电子激发态进行了理......

The semiempirical calculations were performed to discuss the effects of different substituents on the optical properties......

The structures of several recently reported organometallic NLO chromophores, (thiophene) manganese tricarbonyl cations, ......

用INDO/2和INDO/SCI方法计算了C60(C≡N)2和C60C(C≡N)2基态电子结构和电子光谱,所得结果与实验值基本一致.在此基础上,用ZINDO-SO......

采用ZINDO系列方法优化了环状桥联的C60-TTF分子及其7个衍生物的几何构型, 研究了各分子的电子结构; 以稳定构型为基础, 计算了各......

The Jahn-Teller distortion of C80n(D5d, C2v) singlet was studied by ZINDO method. C80(D5d) is more stable than C80(C2v),......

Electronic spectra of substituted triphenylamines are investigated in this paper by time dependent perturbation theory a......

The electronic singlet vertical excited states of photosynthetic reaction center (PSRC) in Rhodopseudomonas (Rps.) virid......