Hamiltonian operator pyrocatechin

We have already studied linear two rotor molecules such as CH3 — BF2 which possesses Cau and C v rotors, but only with one degree of freedom. Let us now consider acetone-like molecules which possess a Csv frame, such as pyrocatechin, and two Cav rotors. The restricted Hamiltonian operator of such molecules is the same as that of pyrocatechin (32) except for the potential energy function which has to reflect the threefold periodicity of the rotors. 

The restricted local Hamiltonian operator for the double internal rotation in acetone neglecting the cog-wheel effect between the rotors is similar to that of pyrocatechine (80), except for the periodicity of the rotor. The restricted local NRG is deduced directly from that of pyrocatechin (81), taking into account (42) [21-22] ... 

The pyramidal acetone-like molecules, such as acetone in an electronic excited state, dimethylamine, yield good examples of applications of the local groups to Czv rotor molecules. As in non-planar pyrocatechin, three different local Hamiltonian operators may be considered. 

In order to illustrate the power of the Group Theory for Non-Rigid Molecules, let us consider the double internal rotation problem in acetone, solved in [34]. This motion is described by a restricted Hamiltonian operator such as that of pyrocatechin (32) in which only the threefold periodicity of the potential for acetone (47) has been introduced ... 

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See also in sourсe #XX -- [ , , ]

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