论文标题
对一氧化硫（SO）的Rovibronic Spectrum（SO）的摘要研究：绝热与绝热表示
An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation
论文作者
论文摘要
我们提出了一项关于使用内部签约的多次数促进相互作用（IC-MRCI）方法和aug-cc-pv5z基集的硫硫化硫族（$^{32} $ s $^{16} $ O）的初始研究。它涵盖13个电子状态$ x^{3}σ^{ - } $，$ a^{1}δ$，$ b^{1}σ^{+} $，$ c^{1}σ^{ - } $ $A^{3}Π$, $B^{3}Σ^{-}$, $C^{3}Π$, $d^{1}Π$, $e^{1}Π$, $C^{\prime 3}Π$, and $(3)^{1}Π$ ranging up to 66800 cm$^{-1}$.从头静止的光谱模型包括13个势能曲线，23个偶极子和过渡偶极矩曲线，23个自旋轨道曲线和14个电子角动量曲线。通过除去空间退化对之间的避免的交叉$ C^{3}π-C^{\ prime 3}π$和$ e^{1}π-（3）^{1}π$通过基于财产的糖尿病方法。我们还为这些避免的穿越系统提供了非绝热耦合和绝热耦合。定义了我们耦合曲线的所有阶段，并保持一致，提供了覆盖波长超过147 nm的波长的第一个完全可重现的光谱模型。最后，计算了SO的摘要rovibronic频谱。
We present an ab initio study of the rovibronic spectra of sulfur monoxide ($^{32}$S$^{16}$O) using internally contracted multireference confoguration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states $X^{3}Σ^{-}$, $a^{1}Δ$, $b^{1}Σ^{+}$, $c^{1}Σ^{-}$, $A^{\prime\prime 3}Σ^{+}$, $A^{\prime 3}Δ$, $A^{3}Π$, $B^{3}Σ^{-}$, $C^{3}Π$, $d^{1}Π$, $e^{1}Π$, $C^{\prime 3}Π$, and $(3)^{1}Π$ ranging up to 66800 cm$^{-1}$. The ab initio spectroscopic model includes 13 potential energy curves, 23 dipole and transition dipole moment curves, 23 spin-orbit curves, and 14 electronic angular momentum curves. A diabatic representation is built by removing the avoided crossings between the spatially degenerate pairs $C^{3}Π- C^{\prime 3}Π$ and $e^{1}Π- (3)^{1}Π$ through a property-based diabatisation method. We also present non-adiabatic couplings and diabatic couplings for these avoided crossing systems. All phases for our coupling curves are defined, and consistent, providing the first fully reproducible spectroscopic model of SO covering the wavelength range longer than 147 nm. Finally, an ab initio rovibronic spectrum of SO is computed.
