Z-TRANSITION STATE CALCULATIONS OF ENERGY CHANGES AND ELECTROSTATIC POTENTIALS IN ISOELECTRONIC ATOMS AND MOLECULES Academic Article uri icon

abstract

  • A Z-transition state (ZTS) method based on nonintegral nuclear charges is tested numerically for calculating isoelectronic energy differences and electrostatic potentials. A self-interaction-corrected local spin density functional approximation is used for atoms, and an ab initio SCF-MO procedure with a modified STO-5G basis set for molecules. It is shown that the ZTS method permits accurate isoelectronic energy differences to be obtained through a single computation at an intermediate nuclear charge. The electrostatic potentials are found to vary nearly linearly with nuclear charge over small intervals. 1989 American Institute of Physics.

published proceedings

  • JOURNAL OF CHEMICAL PHYSICS

author list (cited authors)

  • SEN, K. D., SEMINARIO, J. M., & POLITZER, P.

citation count

  • 12

complete list of authors

  • SEN, KD||SEMINARIO, JM||POLITZER, P

publication date

  • April 1989