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Monday, February 26, 2018

kinetic energy expectation value

this post is related to things we will cover in the future.
I think that for H2+ the integrand for the kinetic energy expectation value is:
ψm(r)(22m)2ψm(r)
where,
ψm(r)=cm(b)2(ψ1s(r)+ψ1s(rbˆx))
where b is the distance between the two protons.

Note that cm(b) is a function of b, is close to 1 for most values of b, and is unit-less. It has to be evaluated by a normalization integral for each value of b.

Also, one can turn hbar^2/m into a simple fixed number, which is easier to use in numerical calculation, using:
2/m=.076eVnm2


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