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Radiative cooling of H₃O⁺ and its deuterated isotopologues.

ABSTRACT: In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H₃O⁺ and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wavefunctions together with Einstein coefficients for electric dipole transitions. A detailed analysis of the stability of the ro-vibrational states has been carried out and the longest-living states of the hydronium ions have been identified. We report estimated radiative lifetimes and cooling functions for temperatures <200 K. A number of long-living meta-stable states are identified, capable of population trapping.

SUBMITTER: Melnikov VV

PROVIDER: S-EPMC5315019 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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Radiative cooling of H3O+ and its deuterated isotopologues.

Melnikov Vladlen V VV Yurchenko Sergei N SN Tennyson Jonathan J Jensen Per P

Physical chemistry chemical physics : PCCP 20160901 37

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wavefunctions together with Einstein coefficients for electric dipole transitions. A detailed analysis of the stability of the ro-vibrational states has been carried out and the longest ...[more]

PMID: 27711706

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