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氢氧（HO）物种气相生成焓的评估。

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HO) Species.

作者信息

Burgess Donald R

机构信息

National Institute of Standards and Technology, Gaithersburg, MD 20899.

出版信息

J Res Natl Inst Stand Technol. 2016 Mar 30;121:108-138. doi: 10.6028/jres.121.005. eCollection 2016.

DOI:10.6028/jres.121.005
PMID:34434616
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7339710/
Abstract

We have compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HO) and selected recommended values for H, O, OH, HO, HO, HO, O, HO, and HO. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and prior evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al. (1989) thermochemical tables for seven species. For two species, HO and HO (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide supplementary data consisting of molecular geometries, vibrational frequencies, and torsional potentials which can be used to compute thermochemical functions. For all species, we also provide supplementary data consisting of zero point energies, vibrational frequencies, and ion reaction energetics.

摘要

我们已汇编了九种氢氧物种（HO）的气相生成焓，并为H、O、OH、HO、HO、HO、O、HO和HO选定了推荐值。该汇编包含从实验测量、量子化学计算和先前评估得出的值。这项工作更新了NIST - JANAF（1985年）和古尔维奇等人（1989年）热化学表中七种物种的推荐值。对于两种在先前热化学评估中未出现但在大气化学中很重要的物种HO和HO，我们还提供了补充数据，包括分子几何结构、振动频率和扭转势，可用于计算热化学函数。对于所有物种，我们还提供了包括零点能、振动频率和离子反应能量学的补充数据。