Bond length of molecule

[Nagat Elkahwagy]

Hi Lucas

 

Please, how can I use QWalk to determine a bond length in any simple diatomic molecule?

 

Thank you very much

 

Bests

Nagat

[Lucas Wagner]

Hi Nagat,

For a diatomic molecule you want to just vary the bond length and compute the energy. You can then fit the energy versus the bond length to determine the minimum.

Lucas

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[Nagat Elkahwagy]

Thank you very much Lucas

 

Bests

Nagat