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Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of NeH+

机译：NeH +的低电子态的从头算势能曲线和跃迁偶极矩

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摘要

Ab initio potential energy curves and transition dipole moments have been calculated for the X-1 Sigma(+) ground state and the A(1)Sigma(+), B-1 Pi, a(3)Sigma(+) and b(3)Pi excited states of the NeH+ ion. Calculations were carried out at the MRCI level of theory with large active space and basis sets, including the scalar-relativistic and spin-orbit corrections. All excited states have bound potential energy curves with a few bound vibrational levels. Einstein A coefficients and average lifetimes for the excited state vibrational levels were calculated from the transition dipole moments. It was found that although the spin-orbit splitting is small for the Ne+ ion, some spin-forbidden transitions gain significant intensity from the mixing of singlet and triplet states. (C) 2015 Elsevier B.V. All rights reserved.
机译：已经计算出X-1 Sigma（+）基态和A（1）Sigma（+），B-1 Pi，a（3）Sigma（+）和b（ 3）NeH +离子的Pi激发态。计算是在具有较大活动空间和基本集的MRCI理论级别上进行的，其中包括标量相对论和自旋轨道校正。所有激发态都具有有限的振动能级和有限的势能曲线。从跃迁偶极矩计算出激发态振动能级的爱因斯坦A系数和平均寿命。已经发现，尽管对于Ne +离子，自旋轨道分裂很小，但是一些自旋禁止跃迁由于单重态和三重态的混合而获得了明显的强度。 （C）2015 Elsevier B.V.保留所有权利。

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