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Algorithm gives quantum calculation record

BOULDER, Colo., March 20 (UPI) -- Scientists say they've determined the most accurate values yet for the fundamental atomic properties of a molecule.

Theoreticians from the National Institute of Standards and Technology in Boulder, Colo., and Indiana University have published values calculated from theory alone.

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James Sims of NIST and Stanley Hagstrom of IU have announced a new high-precision calculation of the energy required to pull apart the two atoms in a hydrogen molecule.

Accurate to 1 part in 100 billion, the scientists say the results are the most accurate energy values ever obtained for a molecule of that size -- 100 times better than the best previous calculated value or the best experimental value.

Their results are intrinsically interesting to astronomers studying galactic clouds of hydrogen, and to anyone doing precision hydrogen spectroscopy.

The research was published online in the March 1 issue of the Journal of Chemical Physics.

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