This feels silly asking but I have a question about units using the double harmonic approximation to determine IR spectral intensities. In the double harmonic approximation the intensity is given by(adsbygoogle = window.adsbygoogle || []).push({});

the square of the derivative of the dipole with respect to a normal mode coordinate times a scaling constant. Numerically this can be done by taking let say a 0.01 step along a mass scaled coordinates. The standard units of dipole are debye and mass scaled coordinates are unit-less so total units of debye squared. The scaling factor is Avagadro's constant divided by the speed of light squared. This gets me in units of times^{2}current^{2}. Intensities are reported in km/mol. If anyone can give me a little help here I would appreciate it

Again the equation is:

[itex]I=(\frac{\delta \mu}{\delta Q})^{2}\frac{\pi N_{A}}{3c^{2}}[/itex]

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# Double Harmonic Approximation IR intensties

Can you offer guidance or do you also need help?

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