| 离子簇合物HeN_2~+的电子光谱的从头算研究 |
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| 引用本文： | 张敬来,朱蕾,田安民.离子簇合物HeN_2~+的电子光谱的从头算研究[J].化学研究,1997,8(3):45-47,51. |
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| 作者姓名： | 张敬来 朱蕾 田安民 |
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| 作者单位： | [1]河南大学化学化工学院，开封475001 [2]许昌师范高等专科学校化学系，许昌461000 [3]四川大学化学系，成都610064 |
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| 基金项目： | 国家教委博士点基金，国家自然科学基金 |
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| 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。
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| 关 键 词： | HeN_2~＋簇合物 垂直激发态 振子强度 |
An Ab Initio Study of the Vertical Excited States of HeN_2~+ Cluster |
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| Zhang Jinglai.An Ab Initio Study of the Vertical Excited States of HeN_2~+ Cluster[J].Chemical Research,1997,8(3):45-47,51. |
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| Authors: | Zhang Jinglai |
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| Abstract: | 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. |
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| Keywords: | HeN2+ cluster Vertical excited state Oscillator strengths |
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