A Minimum Asymmetry Index for Measuring Asymmetry of the Electron Density Distribution

作者：Sabzyan Hassan^*; Sadeghpour Narges

来源：MATCH-Communications in Mathematical and in Computer Chemistry, 2014, 72(2): 359-373.

An asymmetry index (AI) is introduced to measure deviation of the electron density distribution in a molecule from any given symmetry. This AT is calculated by summing all point-wise differences between electron density distributions before and after symmetry operation. A minimum asymmetry index (MAI) rule is also introduced to evaluate uniquely the extent of asymmetry of a molecule with respect to any reference symmetry operation. This MAI rule prescribes where to locate the reference element of symmetry. The overall MAI for a given molecule with respect to a certain symmetry point group is calculated by averaging over AIs of all symmetry elements appearing in its character table. The proposed AI and the MAT rule are used to measure electron density asymmetry of the NX3, NX2Y/NXY2 and NXYZ (X, Y, Z = H, F, Cl, Br) series of molecules referenced to the C-3v symmetry.

• 出版日期2014