Vibrational frequency of diatomic molecule

[Nagat Elkahwagy]

Hi Lucas

 

Please, how can QWalk calculates the vibrational frequency of any simple diatomic molecule?

 

Thanks in advance

 

Regards

 

Nagat

[Lucas Wagner]

Hi Nagat,

Typically you would find the energy as a function of bond length, fit it to either a Morse potential or polynomial, and solve the 1D oscillator problem.

Cheers,

Lucas

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[Nagat Elkahwagy]

 

Thank you very much Lucas

 

Regards

Nagat