Anharmonic treatment of vibrational resonance polyads—the diborane: a critical case for numerical methods
Anharmonic treatment of vibrational resonance polyads—the diborane: a critical case for numerical methods
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振动共振多聚体的非谐处理——乙硼烷：数值方法的关键案例
DOI：
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发表时间：
2012
影响因子：
1.7
通讯作者：
A. Benidar
中科院分区：
文献类型：
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作者：
D. Bégué;C. Pouchan;J. Guillemin;A. Benidar
基于精确的计算结果，对二硼烷B2H6及其氘化衍生物B2D6的红外光谱进行了实验重排，重新考虑或完成了它们的波段分配。一种纯粹的变分方法，在机械和电的不谐性中发展，被应用于研究在光谱红外分配中仍然存在许多不确定性的二硼烷分子。这项工作，连同近几十年来在该系统上进行的所有实验，表明了解释光谱数据的困难，使其成为测试实现振动代码的数学方法的理想“基准”。
Based on accurate computational results, the IR spectra of diborane B2H6 and its deuterated derivative B2D6 were experimentally revisited to reconsider or complete their band assignments. A pure, variational approach, developed in both mechanical and electrical anharmonicities, was applied to study the diborane molecule for which many uncertainties remain in the spectral IR assignment. This work, together with all the experiments on this system over recent decades, shows the difficulty of interpreting the spectral data, making it a “benchmark” ideal for testing the mathematical approaches for the implementation of vibrational codes.