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Lecture 7

Lecture 7

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Published by Physicist91
The hydrogen molecular ion
The hydrogen molecular ion

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Published by: Physicist91 on Dec 05, 2012
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03/07/2014

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Lecture 7: Application of the Variational Principle in Molecular Physics
The Hydrogen molecular ion:
Simplest molecule, important paradigm for molecular physics
r
1
r
2
+ e- e+ eR
 
Hamiltonian for Hydrogen molecular ion
(under Born-Oppenheimer approximation)
r
1
r
2
+ e-e+ e
protons are heavy and henceslow, so when we consider theelectron motion, R can hardlychange. So fix R first.
R
Question: how to guess/find a fairly good
?
Hamiltonian for electron motion
Ground stateenergy of H
(total energy here means total molecular potential energy: for an internuclear distance
R, the energy due to the electronic energy and
the energy due to proton-proton Coulombrepulsion energy).
 
Guessing the ground state using linear combination of atomic orbitals (LCAO)
Trial wavefunction:
Notes:
We only have one electron with coordinate
.
 
1
2
are its distances from proton 1 and proton 2
Because the two protons should play the same role,
this linear combination of atomic states as a guess
for the molecular state seems to be very natural.The two atomic orbitals do have a
nonzero
overlap.

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