Gomez PC, Jensen P
Facultad Quimica, U. Complutense de Madrid, Madrid, E-28040, Spain
J Mol Spectrosc. 1997 Oct;185(2):282-9. doi: 10.1006/jmsp.1997.7386.
We report here the determination of a new potential energy surface for the electronic ground state of the H2Te molecule by fitting to an extensive set of very recent experimental spectroscopic data (see J.-M. Flaud, P. Arcas, H. Burger, O. Polanz, and L. Halonen, J. Mol. Spectrosc. 183, 310-335 (1997), and references therein) by means of the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) computer program. The fitting to all 1111 input data (involving rotation-vibrational states with J </= 10) had a standard deviation of 0.18 cm-1 and was obtained by varying 14 parameters. With the new potential energy function, the rotation-vibration energies of H2130Te have been calculated with the MORBID program. In particular, we have calculated the rotational energy manifolds for J </= 40 in the lowest vibrational states. Compared to previous potential energy functions for H2Te, the new function has substantially improved the reproduction of the rotational spacings in the excited vibrational states. An important aim of the present work is the further characterization of the anomalous "fourfold cluster effect" (i.e., the formation of four-member groups of nearly degenerate rotation-vibration energies at high rotational excitation) exhibited by the energy levels of H2Te. Comparison of our theoretical results with the experimental results of J.-M. Flaud, M. Betrencourt, P. Arcas, H. Burger, O. Polanz, and W. J. Lafferty (1997, J. Mol. Spectrosc. 182, 396-420) provides conclusive evidence for the existence of so-called Type II clusters (clusters formed by coalescence of two energy doublets belonging to two different vibrational states) in the nu1/nu3 vibrational states of H2130Te. Copyright 1997 Academic Press. Copyright 1997Academic Press
我们在此报告通过使用MORBID（莫尔斯振子刚性弯曲内部动力学）计算机程序，拟合一组大量最新的实验光谱数据（见J.-M. 弗洛德、P. 阿尔卡斯、H. 伯格、O. 波兰兹和L. 哈洛宁，《分子光谱学杂志》183，310 - 335 (1997)，以及其中的参考文献），确定碲化氢（H₂Te）分子电子基态的新势能面。对所有1111个输入数据（涉及J ≤ 10的转动 - 振动态）进行拟合，标准差为0.18厘米⁻¹，通过改变14个参数得到。利用新的势能函数，用MORBID程序计算了H₂¹³⁰Te的转动 - 振动能量。特别地，我们计算了最低振动态中J ≤ 40的转动能量多重态。与先前碲化氢的势能函数相比，新函数显著改善了对激发振动态中转动间距的再现。本工作的一个重要目标是进一步表征碲化氢能级所表现出的反常“四重簇效应”（即在高转动激发下形成近简并转动 - 振动能量的四元组）。将我们的理论结果与J.-M. 弗洛德、M. 贝特朗古、P. 阿尔卡斯、H. 伯格、O. 波兰兹和W. J. 拉弗蒂（1997，《分子光谱学杂志》182，396 - 420）的实验结果进行比较，为H₂¹³⁰Te的ν₁/ν₃振动态中所谓II型簇（由属于两个不同振动态的两个能量 doublet合并形成的簇）的存在提供了确凿证据。版权所有1997学术出版社。版权所有1997学术出版社
