Li_3Al和Li_2B_2的稳定性和垂直激发态光谱

The equilirium geometries of heteroatomic cluster Li3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 11B1, 21B1, 51A1 of AlLi3(C(2v)) and 11B2,21A1, 31B2, 31A1 of AlLi3(D3h→C2v) and 31B2, 11B2, 41A1 of B2Li2(C(2v)) and 11B(2u),21B(1u), 31B(3u) of Li2B2(D(2h)) have considerable values of oscillator.

离子簇合物HeN_2^+的电子光谱的从头算研究

本文报道了离子簇合物HeN2＋的电子光谱的从头算结果。在MCSCF／6－31G（d，p）水平上，对其基态进行了几何优化，用该构型．在SDC1／6－31（d，p）水平上计算了基态的总能量。用SDCI方法计算得到HeN2＋从基态到选择激发态的垂直跃迁能、振子强度、跃迁频率、辐射寿命以及Einstain系数。该结果可以较好的验证maier的实验。