How Is Bond Length Calculated?

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    Bond Length
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SUMMARY

Bond length is calculated by solving the molecular Schrödinger equation, followed by calculating the derivatives with respect to nuclear coordinates to determine forces. The process involves minimizing these forces using methods such as steepest-descent until the nuclei reach equilibrium bond distance. For experimental determination, spectroscopic methods, particularly X-ray crystallography, are utilized to obtain bond length data.

PREREQUISITES
  • Molecular Schrödinger equation
  • Derivatives with respect to nuclear coordinates
  • Steepest-descent minimization method
  • X-ray crystallography techniques
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  • Study the molecular Schrödinger equation in detail
  • Explore the steepest-descent minimization method
  • Research spectroscopic methods for bond length determination
  • Learn about advanced techniques in X-ray crystallography
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Chemists, physicists, and students in materials science or molecular biology who are interested in theoretical and experimental methods for calculating bond lengths.

snickers1
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Can anyone explain to me how you calculate bond length?

Thanks!
 
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I don't know what you had in mind, but the only way to do it theoretically is roughly:
1) Solve the molecular Schrödinger equation.
2) Calculate the derivatives with respect to nuclear coordinates to get the forces
3) Minimize using the steepest-descent or other minimization method
4) Repeat until the nuclei are at equilibrium bond distance.
 

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