科研之友
微信
新浪微博
Facebook
分享链接
摘要
The entire 28. A-S electronic states correlated to four dissociation limits of the NTe molecule have been reliably characterized for the first time. The potential energy curves (PECs) and wavefunctions of these A-S states are calculated using the multi-reference configuration interaction plus Davidson correction (MRCI+Q) approach, with all-electron correlation-consistent basis sets at quadruple-zeta level. The spectroscopic constants of the bound A-S states are determined from the PECs, and the excellent agreement with previous work is derived. By analyzing the dipole moment, the polarity of the ground state for NTe is determined to be N-delta-Te delta+, which is contrary to the case of NO. The spin-orbit coupling (SOC) effect is included when the state interaction method is applied. The SOC effect is found to be substantial for the NTe molecule, which makes the lowest 10 Lambda-S states split into 30 St states. The X-2 Pi states split into two St states including X2 Pi(1/2)(X(1)1/2) and X-2 Pi(3/2)(X(2)3/2), and the corresponding SOC splitting is computed to be 1975 cm(-1)(0.245 eV). Analysis of Lambda-S compositions for the Omega-state wavefunction indicates the strong interaction among the Lambda-S states. Additionally, the transition properties of the Omega-state transitions 1/2(2)-X(1)1/2, 1/2(4)-X(1)1/2, 3/2(10)-X(2)3/2, and 5/2(1)-X(2)3/2 were predicted. These transitions are all mainly from the spin-forbidden Lambda-S transitions, but their transition dipole moments arise from those of the spin-allowed Lambda-S transitions via the SOC effect. Accordingly, these transitions have quite long radiative lifetimes that are at the microsecond (ms) level.
- 出版日期2017-11
- 单位河南师范大学
