The lowest order relativistic corrections for the hydrogen molecule |
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| Authors: | Sumita Datta S. A. Alexander R. L. Coldwell |
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| Affiliation: | 1. Department of Theoretical Physics, Indian Association for the Cultivation of Science, 2A and 2B Rajs S. C. Mullick Road, Jadavpur, Kolkata 700 032, India;2. Department of Physics, Southwestern University, Georgetown, TX 78626;3. Department of Physics, University of Florida, Gainesville, FL 32611 |
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| Abstract: | We have calculated the lowest order relativistic corrections for the X 1Σ , B1Σ , a3Σ , b3Σ , I1Πg, C1Πu, i3Πg, c3Πu, J1Δg, and j3Δg states of the hydrogen molecule using variational Monte Carlo methods and compact, explicitly correlated trial wavefunctions. Our values are in good agreement with earlier calculations on the X1Σ and B1Σ states. For the other states, our work provides the first estimate of these properties. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | Monte Carlo relativistic corrections hydrogen molecule |
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