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RISConformational stability, barriers to internal rotations, and normal coordinate analysis of acetone and its 2H-isotopomers
Year: 2016
Abstract:
. All fundamental vibrational bands were assigned to the normal modes with the aid of the potential energy distribution (PED) values obtained from normal coordinate calculations. To study the internal rotation of CH3 groups, single CH3 rotation...
Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach
Year: 2018
Abstract:
(NCA) and
potential energy distribution (PED) calculations for pyridine and its 2H-isotpomers...