STO-3G相关论文
用STO-3G基组的从头计算和DFP梯度几何优化方法对戊二烯负离子(C_5H_7~-)及其甲基取代衍生物进行了骨架优化.得到C_5H_7~-构象异构......
Calculation of the bonding energy of a molecular orbital for a series of small molecules has been carried out by using a......