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
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Disclosure statement
No potential conflict of interest was reported by the authors.