Calculation of rovibrational spectra of water by means of particles‐on‐concentric‐spheres models. II. Excited states of stretching vibrations
Calculation of rovibrational spectra of water by means of particles‐on‐concentric‐spheres models. II. Excited states of stretching vibrations
复制标题
通过同心球粒子模型计算水的振动光谱 II。
DOI：
10.1063/1.450411
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发表时间：
1986
影响因子：
4.4
通讯作者：
R. Berry
中科院分区：
文献类型：
--
作者：
G. A. Natanson;G. S. Ezra;G. Delgado‐barrio;R. Berry
结果表明，在三原子分子XY 2中，高频伸缩模与弯曲和整体旋转运动的绝热分离自然地导致了先前处理过的球上粒子（POS）模型[J. Chem. Phys. 81，3400（1984）]。解的振转问题使用进一步的近似，其中拉伸运动被视为非耦合模式，然后详细研究。研究表明，对于一个键中量子数量明显多于另一个键的状态，这种近似下的POS模型产生的能级与同心球上粒子（POCS）模型的能级基本相同，后者是使用基本微分方程组的不同解耦获得的。
It is shown that adiabatic separation of high‐frequency stretching modes from bending and overall rotational motions in triatomic molecules XY2 leads naturally to the particles‐on‐a‐sphere (POS) model treated previously [J. Chem. Phys. 81, 3400 (1984)]. Solution of the rovibrational problem using a further approximation in which stretching motions are treated as uncoupled modes is then investigated in detail. It is shown that, for states with a significantly larger number of quanta in one bond than the other, the POS model in this approximation yields energy levels that are essentially identical with those for the particles‐on‐concentric‐spheres (POCS) model, where the latter is obtained using a different decoupling of the basic set of differential equations.