Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes
2016 ◽
Vol 18
(26)
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pp. 17678-17690
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Keyword(s):
Set Up
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A new accurate 6D PES is determined obtained from CCSD(T)-F12 calculations including two dissociation channels (HF + OH− and F− + H2O). A novel way is developed to use complex coordinates in variational nuclear motion computations. The rovibrational energies of F−(H2O) (the complete set up to 3700 cm−1) and F−(D2O) have been computed. The tunneling splittings describing the two complexes are obtained.