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2. Born-Oppenheimer approximation
The Schrödinger equation for a molecule involves wave functions that depend on the nuclear and electro-nuclear coordinates. The first simplification therefore consists in separating the nuclear part and the electronic part into two distinct parts:
with :
- R N and r i :
-
respectively core and electron coordinates i.
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Born-Oppenheimer approximation
Electronic energy of diatomic molecules
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