2021
DOI: 10.3389/fchem.2021.751203
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Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH3-NH2)

Abstract: CCSD(T)-F12 theory is applied to determine electronic ground state spectroscopic parameters of various isotopologues of methylamine (CH3-NH2) containing cosmological abundant elements, such as D, 13C and 15N. Special attention is given to the far infrared region. The studied isotopologues can be classified in the G12, G6 and G4 molecular symmetry groups. The rotational and centrifugal distortion constants and the anharmonic fundamentals are determined using second order perturbation theory. Fermi displacements… Show more

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