| ATOMIC AND MOLECULAR PHYSICS |
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Ab Initio Studies of Radicals HB$X$ ($X$=H, F, Cl, Br): Molecular Structure, Vibrational Frequencies and Potential Energy |
| Qi-Xin Liu1,2, Min Liang1,2, Quan Miao2, Jin-Juan Zhang2, Er-Ping Sun2**, Ting-Qi Ren2** |
1College of Electrical Engineering and Automation, Shandong University of Science and Technology, Qingdao 266590
2College of Electronics, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590
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| Cite this article: |
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Qi-Xin Liu, Min Liang, Quan Miao et al 2018 Chin. Phys. Lett. 35 013101 |
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Abstract We describe high-level ab initio calculations on the BH$_{2}$, HBF, HBCl and HBBr radicals. Molecular structure, vibrational frequencies and potential energy curves of the ground state and the first excited state, which are two Renner–Teller components for a $^2{\it \Pi}$ state at linearity, are studied using the basis sets aug-cc-pVTZ and icMRCI+Q technique. On the basis of the potential energy curves, a reliable potential energy barrier to dissociation HB+$X$ ($X$=F, Cl, Br) fragments and to linearity are given. The ab initio results will add some understanding on the spectrum and the photo-dissociation dynamics of the series of radicals.
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Received: 25 September 2017
Published: 17 December 2017
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| PACS: |
31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.ac
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(High-precision calculations for few-electron (or few-body) atomic systems)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11647011, 11605105 and 11604181, and the Shandong Provincial Natural Science Foundation of China under Grant No 2016ZRB01A38. |
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