Sigma,pi, and delta wavefunction forms for the hydrogen molecule |
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Authors: | Sumita Datta S A Alexander R L Coldwell |
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Institution: | 1. S.N. Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Calcutta 700 098, India;2. Email:alexands@ southwestern.edu;5. Department of Physics, Southwestern University, Georgetown, TX 78626;6. Department of Physics, University of Florida, Gainesville, FL 32611 |
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Abstract: | Using variational Monte Carlo methods, we examine simple, explicitly‐correlated trial wavefunction forms for the X1Σ , B1Σ , a3Σ , b3Σ , I1Πg, C1Πu, i3Πg, c3Πu, J1Δg, and j3Δg states of the hydrogen molecule. The energies produced by our best wavefunctions are slightly above the best values in the literature. When we combine our trial wavefunction forms with the generalized Feynman‐Kac path integral method, our results are in excellent agreement with the best nonrelativistic values for these systems except for the I1Πg state. Our best energy for this state, ?0.65951554(6), is lower by several microhartrees than that obtained by Wolniewicz J Mol Spectrosc 1995, 169, 329]. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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Keywords: | Monte Carlo excited states hydrogen molecule |
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