Department of Physics, Tripura University, Suryamaninagar 799022 Tripura, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Apr;89:160-7. doi: 10.1016/j.saa.2011.12.044. Epub 2011 Dec 29.
The electronic spectrum of the selenium monoxide (SeO) molecule has been studied theoretically by using ab initio based multireference singles and doubles configuration interaction (MRDCI) methodology, which includes relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the atoms. Potential energy curves of several electronic states correlating with the lowest and second dissociation limit are constructed. Spectroscopic parameters, namely Te, re, and ωe of 10 bound Λ-S states of the molecule within 4.71 eV are estimated and compared with the available data. In addition, binding energies of the ground and some excited states are computed. The changes in the potential energy curves and spectroscopic properties after the inclusion of the spin-orbit coupling are discussed and also compared with the available data. Transition probabilities of some dipole-allowed and spin forbidden transitions are estimated and radiative lifetimes of some excited states are reported. Dipole moments of some low-lying Λ-S states as a function of bond distance have also been computed.
我们运用基于从头算的多参考态单双激发组态相互作用（MRDCI）方法，其中包含相对论有效核势（RECP）和原子的合适高斯基函数，对一氧化硒（SeO）分子的电子光谱进行了理论研究。我们构建了与最低离解极限和第二离解极限相关联的若干电子态的势能曲线。我们估算了分子内 10 个束缚Λ-S 态在 4.71eV 范围内的 Te、re 和 ωe 等光谱参数，并与现有数据进行了比较。此外，我们还计算了基态和一些激发态的结合能。我们讨论了自旋轨道耦合作用后势能曲线和光谱性质的变化，并与现有数据进行了比较。我们还估算了一些偶极允许和自旋禁戒跃迁的跃迁概率，并报告了一些激发态的辐射寿命。我们还计算了一些低能Λ-S 态的偶极矩与键距的函数关系。
