一氧化铊（TlO）分子的电子结构和光谱性质的理论研究
Theoretical study of electronic structure and spectroscopic properties of the TlO molecule
AI总结：
该研究采用相对论性福克空间耦合簇方法等，对一氧化铊分子及其离子的电子结构和性质进行系统研究，获得低电子态详细数据，计算相关能量及张量分量，其结果有助于解释铊化合物的实验热色谱数据。
AI中文摘要：
采用相对论性福克空间耦合簇方法并完全包含连接三重激发以及密度泛函理论，对一氧化铊（TlO）分子及其阳离子和阴离子的电子结构与性质进行了系统研究。首次获得了TlO及其阳离子和阴离子的低电子态详细数据，计算了这些体系的解离能、TlO的绝热电子亲和能和垂直电离势以及偶极矩和静态极化率张量分量。结果表明TlO⁺阳离子的基电子态是无束缚的。所得TlO的特性与解释铊及其超重同系物nihonium（113号元素）化合物的实验热色谱数据高度相关。
英文摘要：
The electronic structure and properties of the thallium monoxide (TlO) molecule, as well as its cation and anion, have been systematically studied using both the relativistic Fock-space coupled cluster method with full inclusion of connected triple excitations and the density functional theory. For the first time, detailed data on the low-lying electronic states of TlO, its cation, and anion have been obtained. The dissociation energies of these systems, the adiabatic electron affinity and vertical ionization potential of TlO, as well as its dipole moment and components of the static polarizability tensor have been calculated. It is shown that the ground electronic state of TlO$^+$ cation is unbound. The obtained characteristics of TlO are highly relevant for interpreting experimental thermochromatography data on compounds of thallium and its superheavy homologue nihonium (element 113).
