Assignment of H2O - HF rotational lines via ab initio calculations
Year: 2026
Type: other
Abstract: Significant progress in the assignment of rotational transitions in the H2O - HF dimer using ab initio calculations is described. For the first time, rovibrational calculations are performed up to J=6 using thefull-dimensional Hamiltonian including all intra and inter-molecular interactions. Previous work had assigned lines of H2O - HF belonging to the ground state and one excited vibrational state νβ(o) with Ka {less than or equal to} 4. Two existing spectra covering the J ranges 12 to 24 and 10 to 26 are re-analyzed using the new ab initio calculations yielding assignments and corresponding rotational constants for 25 more vibrational state Ka combinations. In particular, 5 new vibrational states, νβ(i) , νσ , 2νβ(o) , νσ + νβ(o) and ν β(o) + νβ(i) are assigned for Ka = 0 and several excited K a values. Differences between the predicted, ab initio rotational B constants and the experimentally-determined ones are systematic and about 40 MHz, which serves as confirmation of the correctness of these assignment
Source: AIP Publishing
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7204488127
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