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4142 21358 06622 2 2 21358 14142 06622 and

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Unformatted text preview: t polynomial expression (as per Mathcad) is − 8 + 19 − 16 + 4 0= The roots of the polynomial (again, using Mathcad) are = ±1, ± 2, ± = − → 17 + 5 5 − 17 ,± ≅ ±1, ±1.4142, ±2.1358, ±0.6622 2 2 = − = ± 2.1358 , ± 1.4142 , ± , ± 0.6622 and are both negative, and styrene has eight electrons; the total energy is therefore = 2 + 2.1358 + 2 + 1.4142 + 2 + + 2 + 0.6622 = +. The energy of four independent ethylene molecules is 8 + 8 , so styrene has an additional stabilization (i.e. resonance energy) of 2.4244 according to the Hückel model. 3. Problem 7-16 in McQuarrie and Simon; also determine the values of energy trial wavefunction. and for the minimum The trial wavefunction has two basis functions, and , so the secular determinan...
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