Two-dimensional fully numerical solutions of molecular dirac equations. Results for ground singlet states of H2 and HeH+ |
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| Authors: | Leif Laaksonen Ian P Grant |
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| Institution: | Theoretical Chemistry Department, University of Oxford, 1 South Parks Road, Oxford OX1 3TG, UK |
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| Abstract: | Two-dimensional fully numerical solutions of the Dirac-Fock problem are reported for the singlet ground states of He, H2 and HeH+. The relativistic total energy R = 1.4 au for H2 is -1.13364396 au and the relativistic correction is 1.439 × 10?5 au. |
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