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首页> 外文期刊>The Astrophysical journal >A THEORETICAL STUDY OF THE A~2Σ~+-X~2Π SYSTEM OF THE SiP MOLECULE
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A THEORETICAL STUDY OF THE A~2Σ~+-X~2Π SYSTEM OF THE SiP MOLECULE

机译：SiP分子A〜2Σ〜+ -X〜2Π系统的理论研究

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摘要

The A ~2Σ~+ and X~2Π electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schroedinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A~2Σ~+-X~2Π system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A~2Σ~+ state, taking into account the spin-orbit diagonal correction to the X~2Π state, decrease from a value of 138 ms at v′ = 0 to 0.48 ms at v′ = 8, and, for the X ~2Π state, from 2.32 s at v″ = 1 to 0.59 s at v″ = 5. Vibrational and rotational transitions are expected to be relatively strong.
机译：理论上已经在非常高的相关处理水平（CASSCF / MRSDCI）下研究了SiP物种的A〜2Σ〜+和X〜2Π电子态。呈现了两种状态的非常精确的势能曲线，以及相关联的光谱常数，这些常数是根据通过径向Schroedinger方程的数值解确定的振动旋转能级得出的。计算了电子跃迁函数，振荡器强度，自发发射的爱因斯坦系数以及A〜2Σ〜+ -X〜2Π系统的Franck-Condon因子。还确定了两种状态的偶极矩函数和辐射寿命。还报道了自旋轨道耦合常数。考虑到自旋轨道对角线校正到X〜2Π状态，A〜2Σ〜+状态的辐射寿命从v'= 0时的138 ​​ms减小到v'= 8时的0.48 ms，并且，对于X〜2Π状态，从v“ = 1时的2.32 s到v” = 5时的0.59 s。振动和旋转跃迁预计相对较强。

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