| 查看: 1000 | 回复: 4 | |||
| 本帖产生 1 个 翻译EPI ，点击这里进行查看 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
汉译英，一段论文。
|
|||
| 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 |
回复此楼» 猜你喜欢
看来今天不会放榜了？
已经有8人回复
-
让我中一个面上吧！
已经有13人回复
-
人气不行了
已经有7人回复
-
今日不放榜？网传国自然预计 8 月 27 日可查结果
已经有18人回复
-
感觉是下周放榜了
已经有12人回复
-
我面上完蛋了
已经有8人回复
-
只有每年这种时候来逛逛小木虫
已经有25人回复
-
什么时候开奖？
已经有7人回复
-
时间戳又变了
已经有18人回复
-
时间戳又变了8-15
已经有27人回复
4楼2010-06-10 08:33:10
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
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
40