论文部分内容阅读
The accurate radial expectation values are impoftallt for the study of atom and molecular properties. In this paper, a STO set calculated by Roothaan-Hataee-Fork method was used to design systematically the data base of the radial expectation values of the ground neutral atoms and their orbits (Z=2-54). The values are in well agreement with the results calculated with other methods.
The accurate radial expectation values are impoftallt for the study of atom and molecular properties. In this paper, a STO set calculated by Roothaan-Hataee-Fork method was used to design systematically the data base of the radial expectation values of the ground neutral atoms and Their orbits (Z = 2-54). The values are in agreement with the results calculated with other methods.