Fitting rovibrational molecular data

[Malamala]

Hello! I have some data for rovibrational transitions between a $X^2\Sigma^+$ and $A^2\Pi_{1/2}$ and I need to extract the molecular parameters (e.g. B, D, $\gamma$ etc) for the 2 levels. I tried pgopher for a while, using Hund case B and A for the 2 states, respectively. However it doesn't seem to fit the data very well. When some region of the scan matches the data well, other regions are not that good. As far as I understand, pgopher doesn't have an automatically implemented Hund case C (which might be the case for $A^2\Pi_{1/2}$). I was wondering if someone can give me any advice, or suggest another software to fit my data. Thank you!

 

[eljose79]

Hello there! Thank you for reaching out for help with your data. I am a scientist with experience in molecular spectroscopy and I would be happy to assist you.

Firstly, it is important to note that fitting rovibrational transitions can be a challenging task, especially when dealing with multiple states. It is possible that the issue you are experiencing with pgopher is related to the initial parameters you have chosen or the fitting method you are using. Have you tried adjusting the initial parameters or using a different fitting method within pgopher?

Alternatively, you could try using a different software specifically designed for fitting molecular spectroscopy data, such as SpectraFit or SpectraGryph. These programs have more advanced fitting algorithms and may be better suited for your data.

In addition, it is always helpful to consult the literature for similar molecular systems and their corresponding molecular parameters. This can provide valuable insights and guidance for your fitting process.

I hope this helps and good luck with your data analysis!