کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5428504 | 1508682 | 2014 | 10 صفحه PDF | دانلود رایگان |

- The potential energy curves of IBr and IBr+ were calculated with configuration interaction method including spin-orbit coupling effect.
- Spectroscopic parameters for bound states of IBr and IBr+ were computed.
- The radiative lifetime of 13Î 1 state of IBr was evaluated.
- The ionization energies of IBr were given.
Iodine monobromide (IBr) and its cation (IBr+), which play an important role in the stratospheric ozone depletion, have received much attention. However, the electronic states of IBr/IBr+ have not been well understood. In this paper, the potential energy curves (PECs) of low-lying electronic states for IBr/IBr+ were computed with high-level multireference configuration interaction (MRCI) method. The spin-orbit coupling effect was taken into account via the state interaction method with the full Breit-Pauli Hamiltonian. For IBr, the PECs of 12 Î-S states correlated with the lowest dissociation limit of IBr molecule and 23Ω states generated from those Î-S states were calculated. The spectroscopic constants of the bound states were obtained, which are consistent with previous experimental results. The two avoided crossing points between (2)0+/(3)0+ and (3)0+/(4)0+ were interpreted by analysis of Î-S compositions of Ω states at various bond lengths. Based on potential energy curves and transition dipole moments, the radiative lifetime of 13Î 1 was evaluated. For IBr+, the PECs of 12 Î-S states and 4 low-lying Ω states were calculated, from which the spectroscopic constants were evaluated. Finally, the ionization energies from the neutral ground state (X1Σ+) to different ionic states (X2Î 3/2, X2Î 1/2, A2Î 3/2 and A2Î 1/2) were obtained.
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 133, January 2014, Pages 271-280