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- W2017665306 abstract "Ab initio calculations are performed for H3 to evaluate the accuracy of fitted potentials, primarily in the energy region between 23 and 33 kcal/mol above H+H2. The double many-body expansion (DMBE) of Truhlar and co-workers is found to agree with all of the ab initio points to within 1.13 kcal/mol and to have a root mean square deviation with the computed points of 0.42 kcal/mol. We also show that expansion of the one-particle basis set reduces the difference with the DMBE surface slightly." @default.
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- W2017665306 date "1990-07-01" @default.
- W2017665306 modified "2023-09-23" @default.
- W2017665306 title "A reevaluation of the H3 potential" @default.
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- W2017665306 doi "https://doi.org/10.1016/s0009-2614(90)87029-q" @default.
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