Theory and applications of an atoms in molecules approach to the Xα -SCF method

Authors

J. Tylicki, University of Nebraska - Lincoln
R.J. Hood, University of Nebraska - Lincoln
Gordon A. Gallup, UNLFollow
C.J. Eckhardt, University of Nebraska - LincolnFollow

Date of this Version

April 1977

Comments

Published by American Institute of Physics. J. Chemical Physics 66, 3745 (1977). ©1977 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

We have studied the Xα -SCF problem with an atoms in molecules approach. LCAO-molecular orbitals are used and the molecular charge and exchange densities are built up from atomic contributions. We have applied our method to CH₃F with subsequent comparison to ab initio calculations. The Xα -SCF dipole moment of CH₃F is 1.76 D compared with an experimental value of 1.79 D. We also give calculations of TCNQ and TTF with comparisons to recent Xα calculations using the overlapping sphere modification of a muffin-tin potential. Quadrupole moments for TCNQ and TTF have also been determined. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.