Melnikov Vladlen V, Yurchenko Sergei N, Tennyson Jonathan, Jensen Per
Siberian Institute of Physics & Technology, Tomsk State University, Tomsk, 634050, Russia.
Department of Physics & Astronomy, University College London, London WC1E 6BT, UK.
Phys Chem Chem Phys. 2016 Sep 21;18(37):26268-26274. doi: 10.1039/c6cp04661d.
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 HO 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.
结合电子基态的从头算势能和偶极矩面，我们对水合氢离子H₃O⁺及其氘代同位素的辐射寿命进行了理论研究。我们计算了转动-振动能级及其相关波函数以及电偶极跃迁的爱因斯坦系数。对转动-振动态的稳定性进行了详细分析，并确定了水合氢离子的寿命最长的态。我们报告了温度<200 K时的估计辐射寿命和冷却函数。确定了许多能够实现粒子数捕获的长寿命亚稳态。
