I tried two different basis set to optimize my compound by DFT and HF method. I feel the rotational constant somewhat influences the symmetry of the molecular structure. But, I don't it is correct or not. If it is correct, how it is influenced? why it is happening? How can I discuss in my research paper?
If anyone have idea on this means, kindly help me. Thanks in advance!.
It's the other way around: the molecular structure, and thus symmetry, determines the rotational constant.
Yes, at least in the gas phase rotational spectroscopy in combination with high-level structure calculations is one of the most powerful structure determination tools.
An expert on adequate high-level calculations would be Jürgen Gauß from Mainz, here is his publication list:
https://www.tc.uni-mainz.de/publikationen/publikationen-juergen-gauss/
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