Vibrational analysis of nitrosamine,a molecule with an almost constant potential along the inversion coordinate |
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Authors: | Benjamin Ziegler |
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Affiliation: | Institute for Theoretical Chemistry, University of Stuttgart, Stuttgart, Germany |
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Abstract: | ABSTRACTThe 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. |
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Keywords: | Nitrosamine vibrational configuration interaction theory large amplitude motion double minimum potential |
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