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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 716 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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This document was uploaded on 03/18/2014 for the course CHEM 372 at Gustavus.
 Spring '14
 SteveMiller
 Physical chemistry, Atom, pH

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