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三维旋转平均利用线性独立的基本同位素笛卡尔张量器的不可归还的集合:一种计算方法

Andrea Bonvicini1, Benoît Champagne1

  • 1Department of Chemistry, University of Namur, Rue de Bruxelles 61, 5000 Namur, Belgium.

Journal of chemical theory and computation
|October 23, 2023
PubMed
概括

本研究介绍了一种计算方法,用于对笛卡尔张量进行旋转平均,这对于分子光谱学至关重要. 它可以有效计算各种线性和非线性过程的光谱特性.

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