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 :
- RN and ri :
- respectively core and electron coordinates i.
It is assumed that values of Ψe can be found by taking constant values for RN, so that the Schrödinger equation can be separated into two equations, one involving Ψe only and the other χN only. The solution of the equation in Ψe gives an energy...
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Born-Oppenheimer approximation
Electronic energy of diatomic molecules
General works
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