Quantum monodromy in NCNCS - direct experimental confirmation.

Area of Science:

• Molecular Spectroscopy
• Quantum Chemistry
• Chemical Physics

Background:

• Quantum monodromy was previously inferred in NCNCS using the Generalised SemiRigid Bender (GSRB) model.
• Direct experimental confirmation required bending-vibrational and axial-rotational energy level data, which was not initially available.

Purpose of the Study:

• To provide a fully experimental and unambiguous confirmation of quantum monodromy in the ν7 bending mode of NCNCS.
• To validate the predictive accuracy of the GSRB model for molecular quantum structure.

Main Methods:

• Conducted experimental campaigns at the Canadian Light Source (CLS) synchrotron.
• Utilized various spectroscopic techniques to obtain detailed spectral data.
• Analyzed bending-vibrational and axial-rotational quantum energy level information.

Main Results:

• Quantum monodromy in the ν7 bending mode of NCNCS is experimentally confirmed without theoretical model reliance.
• The accuracy of the GSRB model's previous predictions was validated.
• A slight augmentation of the GSRB model allowed refitting with new data while maintaining fit quality for existing data.

Conclusions:

• Experimental evidence unequivocally confirms quantum monodromy in NCNCS.
• The GSRB model demonstrates significant power in extracting crucial molecular structure information from spectral data.
• The study reinforces the understanding of quantum effects in molecular vibrational and rotational energy levels.