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首页> 外文期刊>The Journal of Chemical Physics >The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
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The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

机译：通过高级量子化学计算预测的旋转常数的准确性。 I.包含第一行原子的分子

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A statistical analysis of the accuracy of theoretically predicted rotational constants is presented based on the data for a total of 16 molecules and 97 isotopologues. Special focus is given on the treatment of electron correlation by using coupled-cluster methods up to quadruple excitations, core correlation, basis-set effects, zero-point vibrational corrections, and the electronic contribution to the rotational constants. The high accuracy achieved in the present investigation is demonstrated by the fact that at our best theoretical level, termed as CCSD(T)/cc-pV infinity Z+Delta core+Delta T+Delta Q+Delta B-vib+Delta B-el, the mean absolute error is 0.04% and the standard deviation is 0.07% in comparison with the available experimental data. The importance of higher excitations, core correlation, and zero-point vibrational effects is emphasized, while the electronic contribution is found to be less important. (c) 2008 American Institute of Physics.
机译：基于总共16个分子和97个同位素异位体的数据，对理论上预测的旋转常数的准确性进行了统计分析。通过使用耦合簇方法（最多四重激发），磁芯相关性，基组效应，零点振动校正以及电子对旋转常数的贡献，重点关注电子耦合的处理。在我们最佳的理论水平上，被证明为CCSD（T）/ cc-pV无穷大Z + Delta核心+ Delta T + Delta Q + Delta B-vib + Delta B-相对于现有实验数据，平均绝对误差为0.04％，标准偏差为0.07％。强调了较高的激励，磁芯相关性和零点振动效应的重要性，而发现电子贡献则不那么重要。 （c）2008年美国物理研究所。

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