YO的第一性原理光谱
Spectroscopy of YO from first principles
摘要：
我们报道了开壳层双原子分子氧化钇（YO）光谱的从头算研究。该研究考虑了六个最低的双重态，$X\,{}^{2}Σ^{+}$，$A\,{}^{2}Π$，$C\,{}^{2}Π$，$A'\,{}^{2}Δ$，$B\,{}^{2}Σ^{+}$，$D\,{}^{2}Σ^{+}$和一些更高的躺四重态使用高水平的电子结构理论和精确的核运动计算。采用耦合团簇单重、双重和微扰三重、CCSD（T）和多参考组态相互作用（MRCI）方法，结合钇原子上的相对论赝势和一系列相关一致的基组，基组的大小从三重$ζ$到五重$ζ$。考虑了核价相关效应，对CCSD（T）进行了完整的基组极限外推。自旋轨道耦合是通过使用MRCI状态相互作用与自旋轨道（SI-SO）方法和四分量相对论运动方程CCSD计算。利用从头算数据，计算了6条势能曲线，12条自旋轨道曲线，8条电子角动量曲线，6条电偶极矩曲线和12条跃迁偶极矩曲线（4条平行，8条垂直），完整地描述了6个最低双态的光谱. Duo核运动程序用于求解这六个电子态的耦合核运动薛定谔方程。不同温度下模拟的$^{89}$ Y $^{16}$ O的光谱与几个可用的高分辨率实验研究进行了比较，发现一旦微小的调整，电子激发能的良好协议。
英文摘要：
We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, $X\,{}^{2}Σ^{+}$, $A\,{}^{2}Π$, $C\,{}^{2}Π$, $A'\,{}^{2}Δ$, $B\,{}^{2}Σ^{+}$, $D\,{}^{2}Σ^{+}$ and a few higher-lying quartet states using high levels of electronic structure theory and accurate nuclear motion calculations. The coupled cluster singles, doubles, and perturbative triples, CCSD(T), and multireference configuration interaction (MRCI) methods are employed in conjunction with a relativistic pseudopotential on the yttrium atom and a series of correlation-consistent basis sets ranging in size from triple-$ζ$ to quintuple-$ζ$ quality. Core-valence correlation effects are taken into account and complete basis set limit extrapolation is performed for CCSD(T). Spin-orbit coupling is included through the use of both MRCI state-interaction with spin-orbit (SI-SO) approach and four-component relativistic equation-of-motion CCSD calculations. Using the ab initio data for bond lengths ranging from 1.0 to 2.5 A, we compute 6 potential energy, 12 spin-orbit, 8 electronic angular momentum, 6 electric dipole moment and 12 transition dipole moment (4 parallel and 8 perpendicular) curves which provide a complete description of the spectroscopy of the system of six lowest doublet states. The Duo nuclear motion program is used to solve the coupled nuclear motion Schrödinger equation for these six electronic states. The spectra of $^{89}$Y$^{16}$O simulated for different temperatures are compared with several available high resolution experimental studies; good agreement is found once minor adjustments are made to the electronic excitation energies.
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