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zhaideming

[交流] 【求助】问大家一点高斯问题

我算三个原子的
问问大家三个原子的分子态该怎么确定啊??
谢谢大家
Alpha Orbitals:
       Occupied  (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
                 (A') (A") (A') (A")
       Virtual   (A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
                 (A') (A") (A') (A') (A') (A') (A") (A') (A") (A')
                 (A') (A") (A") (A') (A') (A") (A') (A') (A') (A')
                 (A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
                 (A') (A") (A') (A') (A") (A') (A') (A') (A') (A")
                 (A") (A') (A") (A') (A") (A') (A") (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
                 (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
                 (A") (A") (A') (A") (A') (A') (A") (A") (A') (A")
                 (A') (A') (A') (A") (A') (A') (A') (A')
Beta  Orbitals:
       Occupied  (A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A')
       Virtual   (A') (A') (A") (A') (A') (A") (A") (A') (A') (A")
                 (A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
                 (A') (A') (A') (A') (A") (A') (A") (A') (A") (A')
                 (A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A')
                 (A") (A") (A') (A') (A') (A') (A") (A') (A") (A")
                 (A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
                 (A") (A') (A') (A") (A') (A") (A') (A') (A") (A')
                 (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
                 (A") (A') (A') (A") (A') (A') (A") (A") (A') (A')
                 (A") (A') (A") (A') (A') (A") (A") (A') (A') (A')
                 (A") (A') (A') (A') (A')

[ Last edited by lei0736 on 2008-5-4 at 20:35 ]
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jghe

金虫 (著名写手)

★ ★
lei0736(金币+2,VIP+0):谢谢
布居分析后面就有,例如
    Population analysis using the SCF density.
rbital symmetries:
       Occupied  (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G)
                 (A2U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G)
                 (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
                 (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (EG)
                 (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
                 (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G)
                 (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EU)
                 (EU) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
                 (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G)
            ......
The electronic state is 1-A1G.
2楼2008-05-04 20:03:18
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zhaideming

问大家一点高斯问题

我想问问大家
两个原子的分子态可以写成2П或者1Σ+等等
我想问问三个原子的分子态该怎么写啊?
两个原子的分子态 比如The electronic state is 4-SG 4代表多重度 SG代表Σ
那么三个原子的分子态 比如The electronic state is 2-A'或者是6-A"   2和6代表多重度,那么这个A'和A" 代表什么啊??
就象双原子的分子态SG代表Σ这样!
谢谢大家!!
3楼2008-05-12 15:31:59
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