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Monte Carlo Solutions of Schrödinger's Equation for H + 2 Ion in Strong Magnetic Fields

1980; Physical Society of Japan; Volume: 49; Issue: 4 Linguagem: Inglês

10.1143/jpsj.49.1497

1347-4073

Jiro Ozaki, Yasuo Tomishima,

Atomic and Molecular Physics

The analytical expressions suitable for the Monte Carlo calculation to obtain the solution of Schrödinger's equation of hydrogen molecular ion in a strong magnetic field are derived. The wave functions, the energy values and the equilibrium internuclear distances of 1σ g state of H + 2 are obtained numericallly through the Monte Carlo simulation and compared with other results based on the variational method. The agreement between them is fairly good over a wide range of magnetic field. The calculation of the energy values of 1π g state of H + 2 for various internuclear distances taking a constant magnetic field as a parameter, shows that the antibonding 1π g state in the absence of the external magnetic field changes to a bonding state with an increasing magnetic field. The lowest energy values and the equilibrium internuclear distances of 1π g state are also calculated for various magnetic field.