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Ab initio rotation–vibration energy levels of triatomics to spectroscopic accuracy

Tennyson, J.; Barletta, P.; Kostin, M.A.; Polyansky, O.L.; Zobov, N.F.; (2002) Ab initio rotation–vibration energy levels of triatomics to spectroscopic accuracy. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 58 (4) pp. 663-672. 10.1016/S1386-1425(01)00663-1. Green open access

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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.

Type: Article
Title: Ab initio rotation–vibration energy levels of triatomics to spectroscopic accuracy
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S1386-1425(01)00663-1
Publisher version: http://dx.doi.org/10.1016/S1386-1425(01)00663-1
Language: English
Keywords: rotation–vibration energy, relativistic effects, triatomic molecules
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1162
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