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北京石油化工学院2026年研究生招生接收调剂公告
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zhaideming

[交流] 【求助】高斯中分子态的问题

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?
Alpha Orbitals:
       Occupied  (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") (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') (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') (A") (A') (A') (A') (A')
The electronic state of the initial guess is 2-A".
这里的 2-A".代表多重度是2 那这个 A" 表示什么意思啊?

[ Last edited by lei0736 on 2008-5-13 at 10:30 ]
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beefly

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★ ★
lei0736(金币+2,VIP+0):谢谢
显然这是个Cs对称性的三原子分子,也就是弯曲的ABC型分子。Cs有两个不可约表示:A'和A"。因为有一个单占据的A"轨道,故电子态为2A"
beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地
2楼2008-05-13 01:35:42
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