The DPT B3LYP calculations predict isotropic proton hyperfine coupling constant A (H) value of 127. 4 MHz for the HCS radical, in excellent agreement with the recently reported ex- perimental value of 127.427 MHz. The...The DPT B3LYP calculations predict isotropic proton hyperfine coupling constant A (H) value of 127. 4 MHz for the HCS radical, in excellent agreement with the recently reported ex- perimental value of 127.427 MHz. The B3LYP calculations confirm the experimental fact that the A (H) value of HCS is much smaller than the A (H) values of HCO, HSiS, and HSiO, for which we present a simple explanation on the basis of the analysis of spin densities.展开更多
采用矩阵对角化方法计算了(40)^Ca^(35)Cl分子的超精细结构能级,借助有效哈密顿算符获得了(40)^Ca^(35)Cl分子基态超精细能级的本征值.计算结果表明,得到的跃迁光谱数据与实验值符合的很好,误差仅在0 k Hz~90 k Hz,并好于之前的理论计算...采用矩阵对角化方法计算了(40)^Ca^(35)Cl分子的超精细结构能级,借助有效哈密顿算符获得了(40)^Ca^(35)Cl分子基态超精细能级的本征值.计算结果表明,得到的跃迁光谱数据与实验值符合的很好,误差仅在0 k Hz~90 k Hz,并好于之前的理论计算值.希望这些数据能为以后激光冷却(40)^Ca^(35)Cl分子提供有力的理论依据.展开更多
文摘The DPT B3LYP calculations predict isotropic proton hyperfine coupling constant A (H) value of 127. 4 MHz for the HCS radical, in excellent agreement with the recently reported ex- perimental value of 127.427 MHz. The B3LYP calculations confirm the experimental fact that the A (H) value of HCS is much smaller than the A (H) values of HCO, HSiS, and HSiO, for which we present a simple explanation on the basis of the analysis of spin densities.
文摘采用矩阵对角化方法计算了(40)^Ca^(35)Cl分子的超精细结构能级,借助有效哈密顿算符获得了(40)^Ca^(35)Cl分子基态超精细能级的本征值.计算结果表明,得到的跃迁光谱数据与实验值符合的很好,误差仅在0 k Hz~90 k Hz,并好于之前的理论计算值.希望这些数据能为以后激光冷却(40)^Ca^(35)Cl分子提供有力的理论依据.
