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• W2040697958 endingPage "5064" @default.
• W2040697958 startingPage "5056" @default.
• W2040697958 abstract "Surfaces are fitted to the Born–Oppenheimer potential energy, electronic relativistic correction and adiabatic correction data calculated ab initio by Cencek et al. [J. Chem. Phys. 108, 2831 (1998)]. These surfaces are used in calculations of the rotation–vibration energy levels of H3+, H2D+, D2H+, and D3+. Nonadiabatic corrections to the Born–Oppenheimer approximation are introduced following models developed for diatomics which involve the use of isotopomer independent scaled vibrational reduced masses. It is shown that for triatomics this approach leads to an extra term in the nuclear motion Hamiltonian. Our final calculations reproduce the known spectroscopic data for H3+ and its isotopomers to within a few hundredths of a cm−1." @default.
• W2040697958 created "2016-06-24" @default.
• W2040697958 creator A5058373808 @default.
• W2040697958 creator A5083421874 @default.
• W2040697958 date "1999-03-15" @default.
• W2040697958 modified "2023-09-29" @default.
• W2040697958 title "<i>Ab initio</i> calculation of the rotation–vibration energy levels of H3+ and its isotopomers to spectroscopic accuracy" @default.
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• W2040697958 doi "https://doi.org/10.1063/1.478404" @default.
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