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Ab initio rotation-vibration energy levels of triatomics to spectroscopic accuracy.

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  • 1Department of Physics and Astronomy, University College London, UK. j.tennyson@ucl.ac.uk

Abstract

The factors that need to be taken into account to achieve spectroscopic accuracy for triatomic molecules are considered focusing on H3+ and water as examples. The magnitude of the adiabatic and non-adiabatic corrections to the Born-Oppenheimer approximation is illustrated for both molecules, and methods of including them ab initio are discussed. Electronic relativistic effects are not important for H3+, but are for water for which the magnitude of the various effects is discussed. For H3+ inclusion of rotational non-adiabatic effects means that levels can be generated to an accuracy approaching 0.01 cm(-1); for water the error is still dominated by the error in the correlation energy in the electronic structure calculation. Prospects for improving this aspect of the calculation are discussed.

PMID:
11991489
[PubMed - indexed for MEDLINE]
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