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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Extraction of the Vibrational Dynamics from Spectra of Highly Excited Polyatomics: DCO
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Extraction of the Vibrational Dynamics from Spectra of Highly Excited Polyatomics: DCO

机译：从高激发多原子光谱中提取振动动力学：DCO

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The effective spectroscopic Hamiltonian fitted to experiment by Troellsch and Temps (Z. Phys. Chem. 2001, 215, 207) and describing high vibrational excitation to bound and resonant states is used in conjunction with methods of nonlinear classical dynamics and semiclassical mechanics to extract, for all of the observed highly excited resonance levels in polyad 8, the molecular motions upon which they are quantized. Two types of interlaced dynamically distinct ladders of states are revealed. The rungs of these ladders intersperse, making the spectra complex. The resonant 2:2:1 frequency ratio of the DC and CO stretches and the bend, respectively, is what causes the complexity and is what caused past attempts at interpretation to be at best incomplete. All states are assigned with physically meaningful quantum numbers corresponding to quasiconserved quantities. Most interestingly, it is pointed out that much of the information and assignment can be done without any calculations at all, using only the qualitative ideas from nonlinear, semiclassical, and quantum mechanics, along with the information supplied by the experimentalist.
机译：Troellsch and Temps（Z. Phys。Chem。2001，215，207）拟合实验的有效光谱哈密顿量，并描述了对结合态和共振态的高振动激发，结合非线性经典动力学和半经典力学方法来提取，对于在多元醇8中观察到的所有高激发共振能级，对其进行定量的分子运动。揭示了两种类型的交错动态不同的状态阶梯。这些梯子的梯级散布着，使光谱变得复杂。 DC和CO延伸和弯曲的共振2：2：1频率比分别导致复杂性和过去解释的努力充其量是不完整的。所有状态均分配有与准保守量相对应的物理上有意义的量子数。最有趣的是，要指出的是，仅使用非线性，半经典和量子力学的定性思想以及实验者提供的信息，就可以完成许多信息和赋值，而无需进行任何计算。

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