Symmetry measures of the electron density.
In this communication we define electronic symmetry operation and symmetry group measures, eSOM and eSGM, respectively, develop the basic algorithms to obtain them, and give some examples of the possible applications of these new computational tools. These new symmetry measures based on the electron density have been tested in an analysis of (a) the inversion symmetry for heteronuclear diatomic molecules, for the eclipsed and staggered conformations of ethane and tetrafluoroethane, and for a series of octahedral sulfur halides; (b) the reflection symmetry of three different conformers of tetrafluoroethene; and (c) the loss of C(6) symmetry along the B(2u) distortion mode of benzene and an analysis of rotational symmetry for different six-member ring heterocycles.
Casanova
David
D
Institut de Química Teòrica i Computacional de la Universitat de Barcelona (IQTCUB), Martí i Franquès 1, Barcelona 08028, Spain. davidcasanovacasas@ub.edu
Alemany
Pere
P
Alvarez
Santiago
S
D000465:Algorithms; D004583:Electrons; D004980:Ethane / Q000737:chemistry*; D005466:Fluorocarbons / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D055672:Static Electricity
D005466:Fluorocarbons; D004980:Ethane