Exponent optimization for Π states of H2 |
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| Authors: | Prof Karl Jug Peter G Lykos A D McLean |
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| Institution: | (1) Department of Chemistry, Illinois Institute of Technology, 60616 Chicago, Illinois;(2) Department of Chemistry, Saint Louis University, 63156 Saint Louis, Missouri;(3) Institut für Theoretische Chemie, Universität Stuttgart, Relenbergstr. 32, D-7 Stuttgart 1, Germany;(4) Department of Chemistry, Illinois Institute of Technology, 60616 Chicago, Illinois;(5) IBM Research Laboratory, 95114 San Jose, California |
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| Abstract: | The total energy of the lowest 1 Π u, 3 Π u, 1 Π g, 3 Π g states of H2 was minimized in an extended Hartree-Fock procedure employing a double configuration wavefunction. The exponents of the basis functions 1s, 2s, 2pσ, 2pπ, 3dπ were optimized separately for all four states at various internuclear distances. The results show that the exponents are strongly state and distance dependent. They cannot be generally represented by atomic or equilibrium values. The details of the optimization process are presented. |
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