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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: CompletelyIrrational on February 24, 2021, 10:53:09 AM

Title: Hartree Fock Potential Energy Curve for Diatomic Molecules
Post by: CompletelyIrrational on February 24, 2021, 10:53:09 AM
I am having a difficult time with understanding how a potential energy curve can be retrieved using the Hartree Fock method for diatomic molecules. I am looking for a source for this information.

Thank you!
Title: Re: Hartree Fock Potential Energy Curve for Diatomic Molecules
Post by: Corribus on February 24, 2021, 01:24:11 PM
Hard to know exactly what you're after. The obvious but maybe trivial answer is that the Hartree-Fock method seeks to approximately solve the Schrodinger equation using a simplified electronic wavefunction. As with any solution method, the Schrodinger equation provides the (in this case approximate) potential energy experienced by the nuclei and can be calculated as a function of nuclear separation. Energy versus nuclear separation provides a potential energy curve. The conceptual approach is no different from any other solution method - the difference is in the approximations that HF makes compared to other methods.

There are a number of good sources of information, some detailed, some more basic, on the HF method:

e.g., http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/hf-intro.pdf