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首页> 外文期刊>The European physical journal, D. Atomic, molecular, and optical physics >Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr~+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling
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Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr~+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling

机译：精确计算SiBr〜+阳离子的12个电子状态和23Ω状态：势能曲线，光谱参数和自旋轨道耦合

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摘要

The potential energy curves (PECs) of 23 Ω states generated from the 12 electronic states (X~1Σ~+, 2~1Σ~+, 1~1Σ~?, 1~1Π, 2~1Π, 1~1Δ, 1~3Σ~+, 2~3Σ~+, 1~3Σ~?, a~3Π, 2~3Π and 1~3Δ) are studied for the first time. All the states correlate to the first dissociation channel of the SiBr+ cation. Of these electronic states, the 2~3Σ~+ is the repulsive one without the spin-orbit coupling, whereas it becomes the bound one with the spin-orbit coupling added. On the one hand, without the spin-orbit coupling, the 1~1Π, 2~1Π and 2~3Π are the rather weakly bound states, and only the 1~1Π state possesses the double well; on the other hand, with the spin-orbit coupling included, the a~3Π and 1~1Π states possess the double well, and the 1~3Σ~+ and 1~3Σ~? are the inverted states. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation with a cc-pVTZ-DK basis set. Core-valence correlation correction is included with a cc-pCVTZ basis set. The spin-orbit coupling is accounted for by the state interaction method with the Breit-Pauli Hamiltonian using the all-electron aug-cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The variation with internuclear separation of the spin-orbit coupling constant is discussed in brief. The spectroscopic parameters are evaluated for the 11 bound electronic states and the 23 bound Ω states, and are compared with available measurements. Excellent agreement has been found between the present results and the experimental data. It demonstrates that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the a~3Π_(0+) and a~3Π_1 states to the X~1Σ_(0+)~+ state are calculated for several low vibrational levels, and some brief discussion has been made.
机译：由12个电子态（X〜1Σ〜+，2〜1Σ〜+，1〜1Σ〜？，1〜1Π，2〜1Π，1〜1Δ，1〜）生成的23Ω态的势能曲线（PEC）首次研究了3Σ〜+，2〜3Σ〜+，1〜3Σ〜？，a〜3Π，2〜3Π和1〜3Δ）。所有状态都与SiBr +阳离子的第一个解离通道相关。在这些电子状态中，2〜3Σ〜+是没有自旋轨道耦合的排斥状态，而成为加有自旋轨道耦合的束缚状态之一。一方面，在没有自旋轨道耦合的情况下，1〜1Π，2〜1Π和2〜3Π是较弱的束缚态，只有1〜1Π态具有双阱。另一方面，在包括自旋轨道耦合的情况下，a〜3Π和1〜1Π状态具有双阱，并且1〜3Σ〜+和1〜3Σ〜？是反转状态。 PEC是通过CASSCF方法计算的，然后是带有Davidson修改的内部收缩MRCI方法。标量相对论校正是通过使用cc-pVTZ-DK基集的三阶Douglas-Kroll Hamiltonian逼近来计算的。核心价相关校正包含在cc-pCVTZ基集中。自旋轨道耦合是通过使用全电子aug-cc-pCVTZ基集与Breit-Pauli Hamilton的状态相互作用方法来解决的。将所有PEC推断到完整的基准集限制。简要讨论了自旋轨道耦合常数随核间距的变化。对11个绑定电子状态和23个绑定Ω状态的光谱参数进行了评估，并与可用的测量结果进行了比较。在目前的结果和实验数据之间发现了极好的一致性。它证明了这里报告的光谱参数可以预期是可靠预测的。对于几种低振动水平，计算了从a〜3Π_（0+）和a〜3Π_1态到X〜1Σ_（0+）〜+态的跃迁的弗兰克-康登因子和辐射寿命。被制成。

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