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Graph Lagrangian for CO2 and Benzene to compute vibrational spectra

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POSTED BY: Dara Shayda
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In case some glyph operators or their corresponding Mathematica code please let me know to fix, we just updated the cloud object and the code in the Notations and did not have to fully backtest yet. Thank you

POSTED BY: Dara Shayda

Hello everyone, interested in replies with similar interest in computational and physical chemistry, crystallography and Raman vibrational spectra of molecules.

Wolfram Mathematica’s “`Notation” was extensively used to define glyph operator scripting language to shorten the Lagrangian and Hamiltonian setup and solvers in specific for the Lagrangian Linear Operator. The solution, though incomplete, matched what is found in the books.

I need to extend this code and corresponding cloud objects to obtain all these Normal Frequencies:

https://www.chem.purdue.edu/jmol/vibs/c6h6.html

which I have no clue how they were computed!!

Not interested in comments about my presentation, my articles are written intentionally in non-academic language and presentation and shall remain that way.

Dara

POSTED BY: Dara Shayda
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