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jdlirui木蟲 (小有名氣)
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[求助]
molpro的spin-orbital coupling的輸出中是怎么區(qū)分 omega 0+和 0-
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Composition of spin-orbit eigenvectors ====================================== Nr State S Sz 1 2 3 4 5 6 7 8 1 1.1 0.0 0.0 100.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 2 2.1 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 3 3.1 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 4 1.2 0.0 0.0 0.00% 0.00% 0.00% 0.01% 0.00% 0.00% 0.00% 0.00% 5 2.2 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 6 1.3 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.01% 0.00% 0.00% 0.03% 7 2.3 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 8 1.4 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 9 2.4 0.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 10 1.1 1.0 1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 49.95% 11 2.1 1.0 1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 12 3.1 1.0 1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 13 1.1 1.0 0.0 0.00% 0.02% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 14 2.1 1.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 15 3.1 1.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 16 1.1 1.0 -1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 49.95% 17 2.1 1.0 -1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 18 3.1 1.0 -1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 19 1.2 1.0 1.0 0.00% 24.99% 25.00% 0.00% 0.00% 25.00% 25.00% 0.00% 20 2.2 1.0 1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 21 1.2 1.0 0.0 0.00% 0.00% 0.00% 0.00% 99.98% 0.00% 0.00% 0.01% 22 2.2 1.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 23 1.2 1.0 -1.0 0.00% 24.99% 25.00% 0.00% 0.00% 25.00% 25.00% 0.00% 24 2.2 1.0 -1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 25 1.3 1.0 1.0 0.00% 24.99% 25.00% 0.00% 0.00% 25.00% 25.00% 0.00% 26 2.3 1.0 1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 27 1.3 1.0 0.0 0.00% 0.00% 0.00% 99.98% 0.00% 0.00% 0.00% 0.00% 28 2.3 1.0 0.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 29 1.3 1.0 -1.0 0.00% 24.99% 25.00% 0.00% 0.00% 25.00% 25.00% 0.00% 30 2.3 1.0 -1.0 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 第二個態(tài)和第三個態(tài)是3Π0,怎么區(qū)分 omega 0+和 0- |
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地溝油冶煉專家
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木蟲 (小有名氣)
專家顧問 (職業(yè)作家)
地溝油冶煉專家
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專家經(jīng)驗(yàn): +458 |

木蟲 (小有名氣)
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