Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA.
J Chem Phys. 2013 Mar 28;138(12):124313. doi: 10.1063/1.4794049.
The (1,0) [17.9]2.5-X(2)Δ(3∕2) band of hafnium monofluoride (HfF) has been recorded using high-resolution laser-induced fluorescence spectroscopy both field-free and in the presence of a static electric field. The field-free spectra of (177)HfF, (179)HfF, and (180)HfF were modeled to generate a set of fine and hyperfine parameter for the X(2)Δ(3∕2)(v = 0) and [17.9]2.5 (v = 1) states. The observed optical Stark shifts for the (180)HfF isotopologue were analyzed to produce the molecular frame electric dipole moments of 1.66(1) D and 0.419(7) D for the X(2)Δ(3∕2) and [17.9]2.5 state, respectively. Both the generalized effective core potential and all-electron four component approaches were used in ab initio calculations to predict the properties of ground state HfF including equilibrium distance, dipole moments, quadrupole coupling, and magnetic hyperfine constants.
使用高分辨率激光诱导荧光光谱技术，在无场和存在静态电场的情况下，记录了二氟化铪（HfF）的（1,0）[17.9]2.5-X(2)Δ(3∕2)带。对（177）HfF、（179）HfF 和（180）HfF 的无场光谱进行了建模，生成了 X(2)Δ(3∕2)(v = 0)和[17.9]2.5(v = 1)态的精细和超精细参数集。分析了（180）HfF 同位素观测到的光斯塔克位移，得出 X(2)Δ(3∕2)和[17.9]2.5 态的分子框架电偶极矩分别为 1.66(1) D 和 0.419(7) D。在从头算计算中，使用广义有效核势和全电子四分量方法来预测基态 HfF 的性质，包括平衡距离、偶极矩、四极耦合和磁超精细常数。
