摘要
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。
Results of ab initio calculations are reported for HeN2+ cluster. The equilibrium geomtry has been optimized at the MCSCF/6-31G level. The total energies are calculated at the SDCI/6-31G (d,p) MCSCF/6 - 31G (d, p) level- The vertical excited energies, oscillator strengths, radiative lifetime, transition frequencies and Einstain coefficients have been obtained from ab initio configurations interacti0n method. These results are in good agreement with the re5ults obtained by experiment.
出处
《化学研究》
CAS
1997年第3期45-47,51,共4页
Chemical Research
基金
国家教委博士点基金
国家自然科学基金
