ground-state相关论文
采用密度泛函B3LYP方法,6-311＋g（d,p）基组,对甲酸与质子性溶剂分子形成的HCOOH-S_1-S_2（S_1和S_2分别为H_2O和NHF2）复合物在气相时发生......
以四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了中性及带电Al12......
The β-delayed proton precursors 125Nd, 128Pm, 129Sm, 137Gd and 139Dy near the proton drip line were produced by the irr......
以Cu13非紧致低对称性基态结构及四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函......
利用Lanczos方法的TITPACK程序，计算了1维量子海森堡模型基态和低激发态波函数，能量的本征值和算符两点关联函数值与系统哈密顿量参......
The new method proposed recently by Friedberg,Lee and Zhao is applied to the derivation of the atomic ground-state energ......
