The Heat Capacity of Al(OH)₃ Revisited.

IF 2.7 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-02-27 Epub Date: 2025-02-14 DOI:10.1021/acs.jpca.4c07024

Charles W Bauschlicher, Nathan S Jacobson

引用次数: 0

Abstract

We consider different approximations to compute the heat capacity for Al(OH)₃ and compare the computed results to the experiment. We find that the calculation of anharmonic effects for this molecule is not currently practical, and scaled harmonics, using the scaling factor for H₂O(g), offer the best approach to including anharmonic effects. The Pitzer-Gwinn approach for hindered rotations is recommended.

查看原文本刊更多论文

重新审视 Al(OH)3 的热容量。

我们考虑了计算 Al(OH)3 热容的不同近似值，并将计算结果与实验结果进行了比较。我们发现计算该分子的非谐波效应目前并不实用，而使用 H2O(g) 的缩放因子进行缩放谐波则是包含非谐波效应的最佳方法。建议采用 Pitzer-Gwinn 方法计算受阻旋转。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.

The Heat Capacity of Al(OH)3 Revisited.

Abstract

The Heat Capacity of Al(OH)₃ Revisited.