β Scribed by Yves G. Smeyers; Maria Villa
No coin nor oath required. For personal study only.
Theoretical techniques for determining the potential energy functions for methyl rotation with full geometry optimization are examined. It is shown that, although the methyl group loses C 3 symmetry because of the environmental effects reflected in the optimization, the threefold permutational property of three identical particles imposes C 3 symmetry on the potential energy function. Partial solutions to this dilemma are given for the cases of one-and two-C 3 rotor problems.
π SIMILAR VOLUMES
A comparison of the calculated semi-empirical (INlXQ potentials for torsiond rotation about carbon-carbon bonds in butadiene, g&ox& biphenyl, 2,2'-difluorobiphenyl and benzaldehyde with and without consideration of extensive geometrical optimization indicates the importance of this consideration esp
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