Precise Characterization of the B (1/2) and C (3/2) States of XeF from a Deperturbation Analysis of the B → X Spectrum of136XeF†
Precise Characterization of the B (1/2) and C (3/2) States of XeF from a Deperturbation Analysis of the B → X Spectrum of136XeF†
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通过 136XeF 的 B → X 谱的去扰动分析精确表征 XeF 的 B (1/2) 和 C (3/2) 态†
DOI：
10.1021/jp0156221
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发表时间：
2002
影响因子：
2.9
通讯作者：
J. Tellinghuisen
中科院分区：
文献类型：
--
作者：
P. C. Tellinghuisen;J. Tellinghuisen
XeF的B（1/2）和C（3/2）离子对激发态通过转动哈密顿量耦合，在涉及v'能级<5的B → X（2 π +）跃迁的转动结构中产生扰动。通过解扰模型分析了单同位素异构体1 3 6 1 9 F的B → X发射光谱中的五个v“-v”带，以产生B和C态的低v区域的改进的光谱参数（cm - 1）：对于B，ω e = 308.09，ω e x e = 1.480，Be = 0.145 29，α e = 0.000 675;对于C，ω e = 345.1，ω e x e = 2.10，Be = 0.165 42，α e = 0.001 48。C态比B态低797 cm - 1，Re = 2.473 A. B-C相互作用的电子微扰耦合元为1.632，比简单的Hund基于c的情况下的预测（）低6%，比从更复杂的情况下获得的估计值高3%。
The B (½) and C (3/2) ion-pair excited states of XeF are coupled by the rotational Hamiltonian, producing perturbations in the rotational structure of B → X( 2 Σ + ) transitions involving v' levels <5. Five v' -v'' bands in the B → X emission spectrum of the single isotopomer 1 3 6 Xe 1 9 F are analyzed by a deperturbation model to yield improved spectroscopic parameters (cm - 1 ) for the low-v regions of the B and C states: For B, ω e = 308.09, ω e x e = 1.480, Be = 0.145 29, and α e = 0.000 675; for C, ω e = 345.1, ω e x e = 2.10, Be = 0.165 42, and α e = 0.001 48. The C state lies 797 cm - 1 below the B state, with R e = 2.473 A. The electronic perturbative coupling element for B-C interactions is 1.632, which is 6% below the simple Hund's case c-based prediction () and just 3% greater than an estimate obtained from a more elaborate case a approach.