https://www.selleckchem.com/pr....oducts/curzerene.htm
We find that the most effective and efficient strategy is to remove the mode in question from the PES expansion entirely. This introduces errors of up to +10 cm-1 in stretching fundamentals that would otherwise couple to the dropped mode, and ±5 cm-1 in all other fundamentals. These errors are approximately commensurate with, but not necessarily additional to, errors due to the choice of electronic structure model used in constructing spectroscopically accurate PES.A barrier to realizing the potential of molecules for quantum informat
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