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| 本文通过MOLPRO2008程序利用高精度的从头计算方法-多参考组态相互作用（MRCI）方法，对H采用AVQZ基组，对Al采用AVQZ-PP基组计算了AlH分子的势能曲线。总能量的计算同时考虑了有Davidson修正和没有Davidson修正两种情况。并且根据计算出的势能曲线，用MS函数拟合出了相应的解析势能函数，通过MOLCAS程序计算了两种情况下的光谱常数和振转能级。并与现有的实验值和理论值进行了比较,确定了针对该体系的最优求解方法。Sample Text |
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4楼2010-06-10 08:33:10
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wypward(金币+2):欢迎新虫 2010-05-30 22:41:43
66451093(金币+2, 翻译EPI+1): 2010-05-31 09:06:29
zehuac(金币+1):多谢应助，鼓励一下新虫 2010-06-16 09:37:38
木子小木虫(金币+48):再接再厉吧，欢迎常来翻译版！ 2010-07-27 15:55:40
wypward(金币+2):欢迎新虫 2010-05-30 22:41:43
66451093(金币+2, 翻译EPI+1): 2010-05-31 09:06:29
zehuac(金币+1):多谢应助，鼓励一下新虫 2010-06-16 09:37:38
木子小木虫(金币+48):再接再厉吧，欢迎常来翻译版！ 2010-07-27 15:55:40
| In this paper, the potential curve of AlH has been calculated using a highly accurate ab initio method, i.e., the multireference configuration interaction (MRCI) method implemented in the MOLPRO2008 program. For H and Al, the AVQZ and AVQZ-PP basis sets were used, respectively. The total energies were calculated with and without Davidson correction. Analytic potential curve was obtained by fitting the MS function to the calculated potential curve. The spectroscopic constant and vibration-rotational energy levels were calculated using the MOLCAS program for the two cases. Through the comparison with current experimental and theoretical values, the optimum solution for the system was determined. |
3楼2010-05-30 21:37:31
木子小木虫:请勿copy他人翻译成果，下次注意！ 2010-06-11 15:28:40
| In this paper, the potential curve of AlH has been calculated using a highly accurate ab initio method, i.e., the multireference configuration interaction (MRCI) method implemented in the MOLPRO2008 program. For H and Al, the AVQZ and AVQZ-PP basis sets were used, respectively. The total energies were calculated with and without Davidson correction. Analytic potential curve was obtained by fitting the MS function to the calculated potential curve. The spectroscopic constant and vibration-rotational energy levels were calculated using the MOLCAS program for the two cases. Through the comparison with current experimental and theoretical values, the optimum solution for the system was determined. |
5楼2010-06-10 08:36:27
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