Atomic Polarized Radii in Multiple-scattering X_? Method
Author(s): Li Junqing, Jiang Ping, Wang Jian, Liou Wei, Xin Houwen Department of Modern Chemistry
Pages: 180-187
Year: 1988 Issue: 2
Journal: Journal of University of Science and Technology of China
Keyword: multiple-scattering X_α method; atomic polarized radii; Norman’s criterion;
Abstract: It is very important to choose the radii of atomic spheres in theMultiple-scattering Xα（MS-Xα） calculations. This paper presents the con-cept of atomic polarized radii and the method to calculate them based on Nor-man’s criterion. The six molecules, H2O, NH3, TiCl4, SO2, CHF3 andCHCl3, have been calculated hy MS-Xα method with the atomic polarized radii,and the results of our calculations are superior to the results with Norman’scriterion.
Pages: 180-187
Year: 1988 Issue: 2
Journal: Journal of University of Science and Technology of China
Keyword: multiple-scattering X_α method; atomic polarized radii; Norman’s criterion;
Abstract: It is very important to choose the radii of atomic spheres in theMultiple-scattering Xα（MS-Xα） calculations. This paper presents the con-cept of atomic polarized radii and the method to calculate them based on Nor-man’s criterion. The six molecules, H2O, NH3, TiCl4, SO2, CHF3 andCHCl3, have been calculated hy MS-Xα method with the atomic polarized radii,and the results of our calculations are superior to the results with Norman’scriterion.
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