Accurate, empirical rovibronic energy levels, with associated uncertainties, are determined for the lowest seven electronic states of the 16O2 molecule using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm. After careful analysis and validation of 30 671 rovibronic transitions (including 24 376 measured and 6295 artificial transitions), collected from 91 publications, 4279 empirical rovibronic energy levels are determined. The highly accurate empirical (MARVEL) energy database is then augmented with rovibronic energies obtained from accurate effective Hamiltonians for the lowest six electronic states, establishing a hybrid database containing 15 946 rovibronic energy levels. Based on this hybrid database, complete up to the first dissociation limit, 41 260 cm−1, an accurate temperature-dependent ideal-gas partition function, Qint(T), and some related thermochemical functions [isobaric heat capacity, Cpo(T), entropy, So(T), and (absolute) enthalpy, Ho(T)] are derived for 16O2 employing the direct-summation technique. All thermochemical functions are reported, in 1 K increments up to 5000 K, in the supplementary material to this paper.Accurate, empirical rovibronic energy levels, with associated uncertainties, are determined for the lowest seven electronic states of the 16O2 molecule using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm. After careful analysis and validation of 30 671 rovibronic transitions (including 24 376 measured and 6295 artificial transitions), collected from 91 publications, 4279 empirical rovibronic energy levels are determined. The highly accurate empirical (MARVEL) energy database is then augmented with rovibronic energies obtained from accurate effective Hamiltonians for the lowest six electronic states, establishing a hybrid database containing 15 946 rovibronic energy levels. Based on this hybrid database, complete up to the first dissociation limit, 41 260 cm−1, an accurate temperature-dependent ideal-gas partition function, Qint(T), and some related thermochemical functions [isobaric heat capacity, Cpo(T), entropy, So(T), and (absolute) enthalpy, Ho(T)] are derived for 16O2 em...

中文翻译：

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MARVEL 分析测量的高分辨率 Rovibronic 光谱和 16O2 分子的明确理想气体热化学

使用 MARVEL（测量的主动旋转振动能级）算法为 16O2 分子的最低七个电子态确定准确的经验 rovibronic 能级，以及相关的不确定性。在对从 91 份出版物中收集的 30 671 个 rovibronic 跃迁（包括 24 376 个测量和 6295 个人工跃迁）进行仔细分析和验证后，确定了 4279 个经验 rovibronic 能级。高度精确的经验 (MARVEL) 能量数据库然后用从最低六个电子状态的准确有效哈密顿量获得的 rovibronic 能量进行扩充，建立一个包含 15 946 个 rovibronic 能级的混合数据库。基于这个混合数据库，完成第一个解离极限，41 260 cm-1，精确的温度相关理想气体分配函数 Qint(T) 和一些相关的热化学函数 [等压热容，Cpo(T)，熵，So(T) 和（绝对）焓，Ho(T)] 是使用直接求和技术为 16O2 导出。本文的补充材料中报告了所有热化学函数，增量为 1 K，最高可达 5000 K。 使用 MARVEL 为 16O2 分子的最低七个电子态确定了准确、经验的电子振动能级以及相关的不确定性（测量的主动旋转振动能级）算法。在对 30 671 次 rovibronic 跃迁（包括 24 376 次测量和 6295 次人工转变）进行仔细分析和验证后，从 91 份出版物中收集，确定了 4279 个经验 rovibronic 能级。高度精确的经验 (MARVEL) 能量数据库然后用从最低六个电子状态的准确有效哈密顿量获得的 rovibronic 能量进行扩充，建立一个包含 15 946 个 rovibronic 能级的混合数据库。基于这个混合数据库，完成第一个解离极限，41 260 cm-1，一个精确的温度相关理想气体分配函数，Qint(T)，以及一些相关的热化学函数[等压热容，Cpo(T) 、熵 So(T) 和（绝对）焓 Ho(T)] 是针对 16O2 em...