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For short chains, using optimized, i.e., bent, TT chains leads to small differences for the NLO properties. For instance, for N=2 of I see Table 3, the polarizability is only modified by 1 au
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For short chains, using optimized, i.e., bent, TT chains leads to small differences for the NLO properties. For instance, for N=2 of I (see Table 3), the polarizability is only modified by 1 au.
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From MP2/6-31G d//HF/6-31G d calculations performed on the long PP chains
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From MP2/6-31G (d)//HF/6-31G (d) calculations performed on the long PP chains.
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41
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77958471245
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From MP2/6-31G d//MP2/6-31G d calculations performed on the long PN chains
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From MP2/6-31G (d)//MP2/6-31G (d) calculations performed on the long PN chains.
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l N is converging to a nonzero constant close to 1600 au: 1469 au N = 7, 1520 au N = 8, 1551 au N = 9 and 1571 au N = 10
-
l (N) is converging to a nonzero constant close to 1600 au: 1469 au (N = 7), 1520 au (N = 8), 1551 au (N = 9) and 1571 au (N = 10).
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