Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate

ABSTRACT

The fundamental vibrational transitions of nitrosamine and its doubly deuterated isotopologue have been computed by vibrational configuration interaction theory including up to 6-tuple excitations. The potential energy surface has been represented by an n-mode expansion up to 4-mode couplings terms obtained from explicitly correlated coupled-cluster theory, CCSD(T)-F12a. Very good agreement with experimental data has been been achieved and a number of new assignments is provided.

GRAPHICAL ABSTRACT

KEYWORDS:

• Nitrosamine
• vibrational configuration interaction theory
• large amplitude motion
• double minimum potential

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Financial support by Studienstiftung des deutschen Volkes and the Deutsche Forschungsgemeinschaft (project Ra 656/20-1) is kindly acknowledged. Further support was given by the COST Action CM1405 “Molecules in Motion (MOLIM)” (European Cooperation in Science and Technology). This research was also supported in part by the bwHPC initiative and the bwHPC-C5 project provided through associated compute services of the JUSTUS HPC facility at the University of Ulm. bwHPC and bwHPC-C5 are funded by the Ministry of Science, Research and the Arts Baden-Württemberg (MWK).