In order to elucidate the unusual chemical sensitivity of binary indium bromides. thepotential energy surface of the model complex InBr87- has been studied by means of ah initio all-electron calculation with larger ba...In order to elucidate the unusual chemical sensitivity of binary indium bromides. thepotential energy surface of the model complex InBr87- has been studied by means of ah initio all-electron calculation with larger basis sets. The configuration is on a local maximum of the energysurface and crystal potential around In+ is soft, allowing small spontaneous distortions as a result ofa second-order Jahn-Teller instability.展开更多
Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electron...Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed.展开更多
文摘In order to elucidate the unusual chemical sensitivity of binary indium bromides. thepotential energy surface of the model complex InBr87- has been studied by means of ah initio all-electron calculation with larger basis sets. The configuration is on a local maximum of the energysurface and crystal potential around In+ is soft, allowing small spontaneous distortions as a result ofa second-order Jahn-Teller instability.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11604052,11404180,and 11574114)the Natural Science Foundation of Heilongjiang Province,China(Grant No.A2015010)+3 种基金the Natural Science Foundation of Anhui Province,China(Grant No.1608085MA10)the International Science&Technology Cooperation Program of Anhui Province,China(Grant No.1403062027)the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province,China(Grant No.2015095)the Natural Science Foundation of Jilin Province,China(Grant No.20150101003JC)
文摘Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed.
