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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Optical Stark and Zeeman Spectroscopy of Thorium Fluoride (ThF) and Thorium Chloride (ThCl) Published as part of The Journal of Physical Chemistry virtual special issue 'Hanna Reisler Festschrift'
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Optical Stark and Zeeman Spectroscopy of Thorium Fluoride (ThF) and Thorium Chloride (ThCl) Published as part of The Journal of Physical Chemistry virtual special issue 'Hanna Reisler Festschrift'

机译：钍氟化物（THF）和氯化钍（THCL）的光学刺痛和塞曼光谱作为物理化学虚拟特殊问题“汉纳·雷斯勒Festschrift”的一部分。

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Experimentally and theoretically determined magnetic and electric dipole moments, bond distances, and vibrational spacings are used for a comparative study of the bonding in ThF and ThCl. Numerous bands in the visible electronic spectra between 16 400 and 18 800 cm(-1) of supersonically cooled molecular beam samples have been detected using medium-resolution (Delta upsilon approximate to 0.1 cm(-1)) 2D spectroscopy. High-resolution (Delta upsilon 20 MHz) field-free, Stark, and Zeeman spectroscopy of the detected [18.6]Omega = 3/2 - X-2 Delta(3/2) band of ThF near 538.4 nm and the [18.2]Omega = 3/2 - X-2 Delta(3/2) band of ThCl near 551.0 nm have been recorded and analyzed. Stark shifts and splitting were analyzed to produce Weil values of 1.453(7) D and 0.588(9) D for the X-2 Delta(3/2) and [18.6]Omega = 3/2 states of ThF, respectively, and 2.022(35) D and 3.020(55) D for the X-2 Delta(3/2) and [18.2]Omega = 3/2 states of ThCl. Zeeman splittings and shifts were analyzed to produce g(e) values of 1.038(4) and 1.079(4) for the X-2 Delta(3/2) and [18.6]Omega = 3/2 states of ThF and 1.130(4) and 1.638(4) for the X-2 Delta(3/2)and [18.2]Omega = 3/2 states of ThCl. Analysis of g(e) values demonstrates that the X-2 Delta(3/2)and [18.6]Omega = 3/2 states of ThF and the X-2 Delta(3/2) state of ThCl are predominately (2)A(3/2) spin-orbit components, whereas the [18.2]Omega = 3/2 state of ThCl is an admixture of (2)Delta(3/2) and 2 Pi(3/2) spin-orbit components. A molecular orbital description of the ground states is used to rationalize the observed vertical bar($mu)over right arrowe(l)vertical bar values for the ThX (X = F, Cl, O, and S) series and garner insight into the bonding mechanism. The dipole moments in the ground state of ThF and ThCl have been calculated using relativistic coupled-cluster methods. It is demonstrated that the systematic inclusion of electron-correlation contributions plays an essential role in obtaining accurate predictions for the dipo
机译：实验和理论上确定的磁性和电偶极矩，粘合距离和振动间距用于THF和THCL中键合的比较研究。使用中分辨率（Delta Upsilon近似为0.1cm（-1））2D光谱，检测到16 400和18 800cm（-1）的可见电子光谱中的可见光光谱之间的多个带。检测到的高分辨率（Delta Upsilon＆ 20 MHz）免现场，迹象和Zeeman光谱[18.6] Omega = 3/2 - X-2三角洲（3/2）频段接近538.4 nm和[ 18.2] OMEGA = 3/2 - X-2Δ（3/2）已经记录并分析了551.0 nm附近的THCL条带。分析STARK换档和分裂以分别为X-2Δ（3/2）和[18.6]ω= 3/2态的X-2 delta（3/2）和0.588（9）d分别产生1.453（7）d和0.588（9）d的卫生值和2.022 （35）D和3.020（55）D对于X-2δ（3/2）和[18.2]ω= 3/2的THCL状态。分析Zeeman分裂和移位以产生1.038（4）和1.079（4）的G（e）值，用于X-2δ（3/2）和[18.6]ω= 3/2的THF和1.130（4 “X-2三角洲（3/2）和[18.2]ω= 3/2的THCL状态，1.638（4）。 G（e）值分析表明X-2δ（3/2）和[18.6]ω= 3/2的THF和THCL的X-2Δ（3/2）的状态主要是（2） A（3/2）旋转轨道组分，而[18.2]ω= 3/2 ThCl状态是（2）Δ（3/2）和2 pi（3/2）旋转轨道组分的混合物。地面态的分子轨道描述用于将观察到的垂直杆合理化右箭头＆ e（l）THX的垂直条值（x = f，cl，o和s）系列和garner洞察粘接机制。使用相对论耦合簇方法计算THF和THCL的地面和THCL的偶极矩。结果表明，电子相关贡献的系统包含在获得对DIPO的准确预测方面发挥着重要作用

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