Vibrationally and rotationally nonadiabatic calculations on H 3 + using coordinate-dependent vibrational and rotational masses
Vibrationally and rotationally nonadiabatic calculations on H 3 + using coordinate-dependent vibrational and rotational masses
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DOI：
10.1103/physreva.88.032506
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发表时间：
2013-09
影响因子：
2.9
通讯作者：
Leonardo G. Diniz;J. R. Mohallem;A. Alijah;M. Pavanello;L. Adamowicz;O. Polyansky;J. Tennyson
中科院分区：
文献类型：
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作者：
Leonardo G. Diniz;J. R. Mohallem;A. Alijah;M. Pavanello;L. Adamowicz;O. Polyansky;J. Tennyson
利用核-质量方法，我们得到了三原子H3的振动质量表面。依赖于坐标的质量解释了非共振非绝热耦合，并允许使用单一势能面非常准确地确定转动状态。吴等人对H3的ν2弯曲基础中12个振转跃迁的新的高精度测量。[物理。版本A 88,032507(2013年)]被用来经验地刻度这个表面，并推导出与状态相关的振动和转动质量，这些质量将实验跃迁能量复制到10−3 cm−1。J！10的转动项值给出了两个最低的振动态和D3中的等效跃迁。
Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3 by Wu et al. [Phys. Rev. A 88, 032507 (2013)] are used to scale this surface empirically and to derive state-dependent vibrational and rotational masses that reproduce the experimental transition energies to 10−3 cm−1. Rotational term values for J ! 10 are presented for the two lowest vibrational states and equivalent transitions in D3 considered.