Steps towards molecular parity violation in axially chiral molecules. I. Theory for allene and 1,3-difluoroallene.

Abstract excerpt

In view of exploring possibilities for an experimental investigation of molecular parity violation we report quantum-chemical calculations of the parity-conserving and parity-violating potentials in the framework of electroweak quantum chemistry in allene C3H4 and 1,3-difluoroallene C3H2F2, which is nonplanar and axially chiral in the electronic ground state but expected to be nearly planar and achiral in several...

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