论文标题
在其地面电子状态下，VO的超精细分辨光谱的变分模型
A variational model for the hyperfine resolved spectrum of VO in its ground electronic state
论文作者
论文摘要
提出了一个vo的红外光谱的变分模型，旨在准确预测vo $ \ mathrm {x} \，^4σ^ - $电子接地状态内的超精细结构。为了给出$ \ mathrm {x} \，^4σ^ - $状态的正确电子自旋分裂，在基态内电子旋转双极相互作用以及$ \ mathrm {x}} \，^4σ^ - $和两个激动的状态，$ \ mathrm { $ \ mathrm {1} \，^2σ^+$从头算与超细交互项一起计算。明确考虑了四个超精细耦合项：费米连接相互作用，电子自旋核自旋偶极相互作用，核自旋旋转相互作用和核电四极杆相互作用。这些术语作为使用程序二重奏进行的核动像schrödinger方程的完整变分解决方案的一部分，该解决方案均用于产生超精细分辨能量水平和光谱。为了提高模型的准确性，从头算曲线会经历小移位。该模型产生的能量水平与最近得出的经验项值一致。此和其他比较验证了我们的模型和最近开发的二人组模块。
A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}\,^4Σ^-$ electronic ground state. To give the correct electron spin splitting of the $\mathrm{X}\,^4Σ^-$ state, electron spin dipolar interaction within the ground state and the spin-orbit coupling between $\mathrm{X}\,^4Σ^-$ and two excited states, $\mathrm{A}\,^4Π$ and $\mathrm{1}\,^2Σ^+$, are calculated ab initio alongside hyperfine interaction terms. Four hyperfine coupling terms are explicitly considered: Fermi-contact interaction, electron spin-nuclear spin dipolar interaction, nuclear spin-rotation interaction and nuclear electric quadrupole interaction. These terms are included as part of a full variational solution of the nuclear-motion Schrödinger equation performed using program DUO, which is used to generate both hyperfine-resolved energy levels and spectra. To improve the accuracy of the model, ab initio curves are subject to small shifts. The energy levels generated by this model show good agreement with the recently derived empirical term values. This and other comparisons validate both our model and the recently developed hyperfine modules in DUO.
