Some valence bond calculations for H2 with 1s and 2p basis sets |
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| Authors: | Richard D. Harcourt |
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| Affiliation: | (1) Department of Physical Chemistry, University of Melbourne, 3052 Parkville, Victoria, Australia |
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| Abstract: | Summary The results ofab initio valence bond calculations are reported for H2, with up to 16 nuclear centred and eight midbond 1s and 2p AOs included in them. The 24 AO calculation, with 116S=0 spin structures, gives an STO-6G energy of –1.17237 a.u., which is close to an MP4 estimate of –1.17256 a.u. |
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| Keywords: | Valence bond Hydrogen molecule |
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