March 3, 2026
Recent work by Professor Henrik Larsson applies a new, highly accurate way to calculate the vibrational energy levels of molecules to acetonitrile, a six-atom molecule that is difficult to model because of its complex atomic interactions. In this publication, Professor Larsson computed thousands of extremely accurate vibrational states and showed that earlier studies had underestimated their calculation errors, providing improved benchmark data for future molecular spectroscopy research.
Citation: Henrik R. Larsson
The Journal of Physical Chemistry Letters 2025 16 (16), 3991-3997
