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Updated: Jul 6, 2025

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在二原子分子中对二氧化和亚二氧化表达的数值等价性

Ryan P Brady1, Charlie Drury1, Sergei N Yurchenko1

  • 1Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.

Journal of chemical theory and computation
|January 3, 2024
PubMed
概括

这项研究从数值上证实了二元原子分子的Rovibronic计算的adiabatic和diabatic表示的等价性. 它强调了为准确的结果包括特定校正的重要性,无论所选择的表示方式如何.

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