In this problem, you will use the variational method to find the optimal 1s wave function for

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In this problem, you will use the variational method to find the optimal 1s wave function for the hydrogen atom starting from the trial function Φ(r) = eˆ’αrwith α as the variational parameter. You will minimize

(Ф'нФаr E(@) арФ Ф)

with respect to α.

a. Show that

2 аф (г) -Ф(?) 4περ

b. Obtain the result

Using the standard integrals in the Math Supplement (Appendix A)

c. Show that

Using the standard integrals in the Math Supplement.

d. You now have the result E (α) = h2α2 / (2me) €“ e2α / (4πε0). Minimize this function with respect to α and obtain the optimal value of α

e. Is E(αoptimal) equal to or greater than the true energy? Why?

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Physical Chemistry

ISBN: 978-0321812001

3rd edition

Authors: Thomas Engel, Philip Reid

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