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Updated: Jun 28, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Published on: July 27, 2022

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过渡金属化物的量子力学研究:与实验数据比较确定的分子性质

Adam Vavrečka1, Kateřina Fatková1, Jaroslav V Burda1

  • 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic.

Journal of computational chemistry
|April 10, 2024
PubMed
概括

本研究评估了过渡金属化物的四个相对论伪潜在基数组. 一个修改的三倍泽塔基集合 (SDD3) 提供了与较大的集合可比的准确性,计算成本显著降低.

关键词:
一个和的振动光谱.设置的基础 设置的基础二原子分子分子二原子分子量子力学计算的量子力学计算

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