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Topic: 1-D box  (Read 1272 times)

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Offline quyenp

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1-D box
« on: October 14, 2016, 12:21:47 AM »
Hi everyone, I just consider how to determine L in this equation En=(n2h2)/8mL2, Which L is the length of 1-D box.
For example in octatetraene: L = (N+1)d but in butadiene L =N.d, which N, d is respectively number of Cacbon and d is the average Cacbon-Cacbon bond length in hydrocarbon.
Thank you!

Offline Enthalpy

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Re: 1-D box
« Reply #1 on: October 18, 2016, 02:24:05 PM »
I don't see neither why N+1 versus N. Does you book suggest a reason?

The L is a bit arbitrary and tweaking it somewhere around N×d must help fit the measures, but I wouldn't like to change this factor between a compound and an other.

N+1 would give the π electrons more room than the (conventional) molecule length including the atomic radii, so my gut feeling favours N×d. And that would even be the unfolded length of the molecule.

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