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Sigma, pi, and delta wavefunction forms for the hydrogen molecule
Author(s) -
Datta Sumita,
Alexander S. A.,
Coldwell R. L.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22959
Subject(s) - wave function , feynman diagram , path integral formulation , physics , sigma , variational monte carlo , quantum monte carlo , quantum mechanics , state (computer science) , mathematical physics , quantum , monte carlo method , mathematics , hubbard model , statistics , superconductivity , algorithm
Using variational Monte Carlo methods, we examine simple, explicitly‐correlated trial wavefunction forms for the X 1 Σ + g , B 1 Σ + u , a 3 Σ + g , b 3 Σ + u , I 1 Π g , C 1 Π u , i 3 Π g , c 3 Π u , J 1 Δ g , and j 3 Δ g 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 I 1 Π g 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