Analytical Expression of the Hartree-Fock Wave Functions

Takeshi MUKOYAMA* and Jun YAsurt 

 

 Received July 8, 1992

 

 A method to fit the atomic wave functions obtained numerically by the Hartree-Fock method to analytical functions has been tested. The fitting function is expressed in terms of Slater-type orbitals (STO's) with integral principal quantum numbers. For the fixed principal quantum number in each STO, both orbital exponent and expansion coefficient have been determined by the use of the nonlinear least-squares method. The obtained wave functions are used to calculate the mean radial distances and the x-ray emission rates in the analytical form. The present results are compared with those obtained using the original numerical wave functions and with those by the Hartree-Fock-Roothaan method.

 

https://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/77474/1/chd070_4_385.pdf