Floating potential curves
A new method for molecular calculations was applied to the hydrogen molecule ion. Energies were calculated at different internuclear separations and simple energy differences were found. The method used was an approximate one which included two basic approximations: the use of Gaussian wave function...
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| Format: | Others |
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Scholarly Commons
1964
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| Online Access: | https://scholarlycommons.pacific.edu/uop_etds/1563 https://scholarlycommons.pacific.edu/cgi/viewcontent.cgi?article=2562&context=uop_etds |
| Summary: | A new method for molecular calculations was applied to the hydrogen molecule ion. Energies were calculated at different internuclear separations and simple energy differences were found. The method used was an approximate one which included two basic approximations: the use of Gaussian wave functions and the one-center method. The one-center method gives a good approximation for the electronic energies but does not give near-atomic electron densities. The title "Floating Potential Curves" comes from the fact that the Gaussian wave functions give good potential curves over a restricted region, but these curves are not oriented correctly with respect to the minimum energy. This is an indication that calculated energy differences would be more accurate than calculated energies. This was seen to be true in a prior calculation. |
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