## Deheng Shi## SummaryCountry: China ## Publications- Shi D, Liu Q, Wang S, Sun J, Zhu Z. Accurate spectroscopic calculations of the 17 Î›-S and 59 Î© states of the AsP molecule including the spin-orbit coupling effect. Spectrochim Acta A Mol Biomol Spectrosc. 2015;135:736-46 pubmed publisher..The conclusion is gained that the effect of spin-orbit coupling on the spectroscopic parameters is not obvious for all the Î›-S bound states except for few ones such as 1(5)Î£(+) and c(3)Î . ..
- Shi D, Song Z, Niu X, Sun J, Zhu Z. Accurate predictions of spectroscopic and molecular properties of 27 Î›-S and 73 Î© states of AsS radical. Spectrochim Acta A Mol Biomol Spectrosc. 2016;153:30-44 pubmed publisher..The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones. ..
- Zhou D, Shi D, Sun J, Zhu Z. Spectroscopic properties and transition probabilities of SiC+ cation. Spectrochim Acta A Mol Biomol Spectrosc. 2018;204:164-173 pubmed publisher..These results can be used to measure the emissions from the SiC
^{+}cation, in particular, in interstellar clouds. .. - Wang X, Shi D, Sun J, Zhu Z. Accurate spectroscopic properties of 19 low-lying states of PCl radical including the electronic transition properties. Spectrochim Acta A Mol Biomol Spectrosc. 2015;136 Pt C:1316-27 pubmed publisher..And some necessary discussion is performed. Analyses demonstrate that the spectroscopic properties of PCl radical reported in this paper can be expected to be reliably predicted ones. ..
- Xing W, Shi D, Sun J, Zhu Z. Calculations of 21 Î›-S and 42 Î© states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect. Spectrochim Acta A Mol Biomol Spectrosc. 2016;153:722-34 pubmed publisher..The SOC effect on the spectroscopic parameters is not obvious for almost all the states. The spectroscopic properties reported in this paper can be expected to be reliably predicted ones. ..
- Wang X, Shi D, Sun J, Zhu Z. Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties. Spectrochim Acta A Mol Biomol Spectrosc. 2016;165:90-8 pubmed publisher..The spin-orbit coupling effect on the spectroscopic parameters of the X(2)?, A(2)?, 3(2)?, a(4)?(-) and 2(2)?(+) states were discussed. The spectroscopic properties reported here can be expected to be reliably predicted ones. ..
- Liu H, Shi D, Sun J, Zhu Z. Accurate multireference configuration interaction calculations of the 24 ?-S states and 60 ? states of the BO(+) cation. Spectrochim Acta A Mol Biomol Spectrosc. 2016;168:148-158 pubmed publisher..The spectroscopic parameters were determined and the vibrational properties of several ?-S states were predicted. Comparison with available experimental data shows that the methodology employed is highly accurate for this system. ..
- Zhu W, Shi D, Sun J, Zhu Z. Accurate spectroscopic calculations of the 14?-S and 30? states of BF+ cation including the spin-orbit coupling effect. Spectrochim Acta A Mol Biomol Spectrosc. 2017;171:478-486 pubmed publisher..The spin-orbit coupling effect on the spectroscopic parameters was evaluated in detail. Comparison with available experimental data show that the methodology used in this paper is highly accurate for this system. ..
- Xing W, Shi D, Sun J, Zhu Z. Accurate spectroscopic calculations of the 21 ?-S states and 42 ? states of the SiB radical. Spectrochim Acta A Mol Biomol Spectrosc. 2017;173:939-949 pubmed publisher..The spin-orbit coupling effect on the spectroscopic parameters was evaluated. Comparison with available experimental data shows that the methodology used is highly accurate for the SiB radical. ..
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### Publications

- Xing W, Sun J, Shi D, Zhu Z. icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN- Anion in the Gas Phase. Molecules. 2018;23: pubmed publisher..Franck-Condon factors, Einstein coefficients, and radiative lifetimes of the transition from the a³Σ⁺₁ (
*υ*' = 0-2) to the X¹Σ⁺_{0+}state are evaluated. .. - Liu H, Shi D, Sun J, Zhu Z. Accurate spectroscopic calculations of the 22 ?-S states and 60? states of the PS+ cation. Spectrochim Acta A Mol Biomol Spectrosc. 2017;178:55-65 pubmed publisher..The spin-orbit coupling effect on the spectroscopic parameters was discussed. Analyses show that the spectroscopic results obtained here can be expected to be reliably predicted ones. ..
- Liu H, Shi D, Sun J, Zhu Z. Multireference configuration interaction study of the 27 low-lying states of the PF+ cation. Spectrochim Acta A Mol Biomol Spectrosc. 2017;181:226-238 pubmed publisher..The transition dipole moments were calculated and the Franck-Condon factors of some electric dipole transitions were evaluated. The spin-orbit coupling effect on the spectroscopic and vibrational properties was discussed. ..
- Xing W, Shi D, Sun J, Zhu Z. MRCI study of the spectroscopic parameters and transition properties of the 36 low-lying electronic states of the B2 molecule. Spectrochim Acta A Mol Biomol Spectrosc. 2017;185:349-364 pubmed publisher..The results determined in this paper can provide some powerful guidelines to observe these states, in particular the states which have not been studied in the experiment. ..