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- W1616023045 abstract "The response of H2 wavefunctions to the explicit incorporation of a correlating term linear in the inter-electronic coordinate (r 12) is investigated for various simple molecular orbital and valence bond models. Particular attention is paid to the regions of space in which r 12 tends to zero and so the wave-functions should exhibit a cusp. The role of ionic terms in the efficacy of the linear r 12 term is analysed in some detail, as also is the variation with bond length (R) of the key adjustable parameters. The importance is emphasized of obtaining a wavefunction which exhibits qualitatively correct behaviour as a function of R before the inclusion of explicit r 12 dependence." @default.
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- W1616023045 date "1994-03-01" @default.
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- W1616023045 title "The Coulson-Fischer +r12wavefunction for H2" @default.
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- W1616023045 doi "https://doi.org/10.1080/00268979400100611" @default.
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