DVMO (Directed-Valence Molecular Orbital) Method: A Rotationally Invariant Approximate MO Method Preserving Directed-Valence Effects.

摘要

The necessity for the results of an approximate MO method to be invariant under a rotation of the molecular coordinate system does not require that directed valence effects (e.g., the difference between sigma and pi p-orbitals) be neglected in the one-center Fock-matrix elements. The formalism for a new semiempirical MO method, DVMO (directed valence molecular orbital), is presented. The method is parameterized and tested on a number of molecules, demonstrating its ability to predict one-electron properties. (Author)