Calculate Resonance Frequency of a Molecule

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SUMMARY

The discussion centers on calculating the resonance frequency of molecules using systematic methods rather than experimental approaches. A participant shared their experience calculating the resonance frequency of water (H2O) using classical mechanics, specifically Lagrangian mechanics, where atoms are modeled as point masses with forces proportional to their separations, akin to Hooke's law. The complexity increases significantly with larger molecules or those with non-planar structures, making the task more challenging.

PREREQUISITES
  • Understanding of Lagrangian mechanics
  • Familiarity with classical mechanics principles
  • Knowledge of molecular structure and bonding
  • Basic grasp of Hooke's law and force interactions
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Chemists, physicists, and researchers in molecular dynamics who are interested in theoretical approaches to calculating resonance frequencies of complex molecules.

Eikou
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Is there any systematic, predictive way to calculate the resonance frequency of a given molecule?

Say I'm given a formula and a structure but nothing else. Is there any way to calculate it without just experimenting?

I'm not sure if this question is in the right place, and I'm not sure if it's intelligible. It's just something that struck my curiosity recently and I've tried some Google research with no real success. Thanks for any help!
 
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I remember calculating the resonance frequencies of a water molecule using classical mechanics. We use Lagrangian mechanics and modeled each atom in the molecule as a point mass, and we assumed the force between each atom was proportional to their separation (like Hooke's law).

I imagine this would be hella hard to do with anything with a less-than-simple structure like H2O. It would be even harder with a molecule that contains four or more atoms not in the same plane.

Just a suggestion. Good luck.
 

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