1. Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields.
- Author
-
Yuexia Zhang, Qiang Liu, and Tingyun Shi
- Subjects
HYDROGEN ions ,NUMERICAL calculations ,SPLINE theory ,SET theory ,MAGNETIC fields ,EQUILIBRIUM ,WAVE functions - Abstract
An accurate one-centre method is here applied to the calculation of the equilibrium distances and the energies for the hydrogen molecular ion in magnetic fields ranging from 10
9 G to 4.414 × 1013 G. Both the radial and angular wavefunctions were expanded in terms of optimization B-splines. The slow convergence problem in the general one-centre method and singularities at the nuclear positions of the H+ 2 were solved well. The accuracy of the one-centre method has been improved in this way. We compared our results with those generated by high-precision methods from published studies. Equilibrium distances of the 1σg,u , 1πg,u , 1δg,u and 2σg states of the+ 2 in strong magnetic fields were found to be accurate to three to four significant digits at least up to 2.35 × 1012 G, even for the antibonding states 1σu , 1πg and 1δu , whose equilibrium distances Req are very large. [ABSTRACT FROM AUTHOR]- Published
- 2012
- Full Text
- View/download PDF