论文标题
VO的11个电子状态的经验光谱模型
An empirical spectroscopic model for eleven electronic states of VO
论文作者
论文摘要
以前确定的经验能级用于构建$ \ Mathrm {x} \，^4σ^ - $，$ \ Mathrm {a}'\，^4φ$，$ \ Mathrm {a} a} \，， $ \ MATHRM {C} \，^4σ^ - $，$ \ MATHRM {d} \，^4δ$，$ \ MATHRM {1} \，^2δ$，$ \ MATHRM {1}} $ \ mathrm {2} \，^2π$单氧化钒的电子状态。 VO的光谱的特征是与这些曲线相关的状态之间的许多耦合和交叉。该模型基于用多项式代表的势能曲线的使用，该势能曲线表示为扩展的Morse振荡器和耦合（自旋 - 轨道，自旋旋转，角动量），这些曲线由多项式代表，这些主体被调整为数据，以及用于旋转旋转耦合的经验津贴。曲线用作变分核运动代码\ Duo的输入。对于$ \ mathrm {x} \，^4σ^ - $，$ \ mathrm {1} \，^2φ$和$ \ mathrm {1} \，^2π$表示，模型将观察到的能量重现，以明显优于0.1 $ \ mathrm {mathrm {cm {cm} cm} cm}^cm。对于其他状态，标准偏差在0.25和1.5 $ \ mathrm {cm}^{ - 1} $之间。可能需要进一步的实验数据和对超细效应的考虑，以显着改善这种情况。
Previously-determined empirical energy levels are used to construct a rovibronic model for the $\mathrm{X}\,^4Σ^-$, $\mathrm{A}'\,^4Φ$, $\mathrm{A}\,^4Π$, $\mathrm{B}\,^4Π$, $\mathrm{C}\,^4Σ^-$, $\mathrm{D}\,^4Δ$, $\mathrm{1}\,^2Δ$, $\mathrm{1}\,^2Σ^+$, $\mathrm{1}\,^2Φ$, $\mathrm{1}\,^2Π$ and $\mathrm{2}\,^2Π$ electronic states of vanadium mononoxide. The spectrum of VO is characterized by many couplings and crossings between the states associated with these curves. The model is based on the use of potential energy curves, represented as extended Morse oscillators, and couplings (spin-orbit, spin-spin, angular momentum), represented by polynomials, which are tuned to the data plus an empirical allowance for spin-rotation couplings. The curves are used as input for the variational nuclear motion code \duo. For the $\mathrm{X}\,^4Σ^-$, $\mathrm{1}\,^2Φ$ and $\mathrm{1}\,^2Π$ states the model reproduces the observed energy to significantly better than 0.1 $\mathrm{cm}^{-1}$. For the other states the standard deviations are between 0.25 and 1.5 $\mathrm{cm}^{-1}$. Further experimental data and consideration of hyperfine effects would probably be needed to significantly improve this situation.
