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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone
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Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

机译：使用超球坐标的科里奥利效应的理论治疗，应用于臭氧的RO振动谱

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摘要

Several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z-axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational-vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of (OOO)-O-16-O-18-O-16 and (OOO)-O-16-O-16-O-18 isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K-doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for (OOO)-O-16-O-18-O-16 and (OOO)-O-16-O-16-O-18 are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.
机译：比较旋转和振动之间相互作用的几种替代方法，并使用对三语分子的高π坐标进行对比。这些方法通过Z轴的选择而不同，并且假设分子的络合或扁圆形形状。对于每种情况，导出和分析旋转振动哈密顿矩阵的块结构，并且每种方法的优点和缺点是明确的。然后采用该理论来计算单替代臭氧的RO振动光谱;大致，600个（OOO）-O-16-O-18-O-16和（OOO）-O-16-O-16-O-18异构体的600振动状态，组合，旋转激励高达J = 5且两者均反演间位（总共21600耦合RO-VIBRITATIAL状态）。计算和分析不同阶段，所谓的K-DOWBLENS之间的分裂，所谓的K-DOWBLEN。单独确定非对称转子术语和科里奥利耦合项的作用，并且发现它们都影响这些分裂，但在相反的方向上。因此，两种效果部分抵消，并且残余分裂相对较小。在这项工作中报告的RO-振动状态的能量（OOO）-O-16-O-18-O-16和（OOO）-O-16-O-16-O-16 -18与文献非常一致（可用于低振动刺激）。这里获得的新数据用于高兴奋的振动状态，使得在臭氧的对称和不对称同位素中的科里奥利效应的第一系统研究。

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