Carbamic acid and its dimer: A computational study,Journal of Computational Chemistry

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Carbamic acid and its dimer: A computational study
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-07-06 , DOI: 10.1002/jcc.27442
Cristina Puzzarini ₁ , Silvia Alessandrini ₁

Affiliation

A recent work by Marks et al. on the formation of carbamic acid in NH

_{3}

-CO

_{2}

interstellar ices pointed out its stability in the gas phase and the concomitant production of its dimer. Prompted by these results and the lack of information on these species, we have performed an accurate structural, energetic and spectroscopic investigation of carbamic acid and its dimer. For the former, the structural and spectroscopic characterization employed composite schemes based on coupled cluster (CC) calculations that account for the extrapolation to the complete basis set limit and core correlation effects. A first important outcome is the definitive confirmation of the nonplanarity of carbamic acid, then followed by an accurate estimate of its rotational and vibrational spectroscopy parameters. As far as the carbamic acid dimer is concerned, the investigation started from the identification of its most stable forms. For them, structure and vibrational properties have been evaluated using density functional theory, while a composite scheme rooted in CC theory has been employed for the energetic characterization. Our results allowed us to provide a better interpretation of the feature observed in the recent experiment mentioned above.

中文翻译：

氨基甲酸及其二聚体：计算研究

马克斯等人最近的一项工作。关于 NH-CO 星际冰中氨基甲酸的形成，指出其在气相中的稳定性以及随之产生的二聚体。由于这些结果和这些物种信息的缺乏，我们对氨基甲酸及其二聚体进行了精确的结构、能量和光谱研究。对于前者，结构和光谱表征采用了基于耦合簇（CC）计算的复合方案，该计算考虑了对完整基组限制和核心相关效应的外推。第一个重要成果是明确确认氨基甲酸的非平面性，然后准确估计其旋转和振动光谱参数。就氨基甲酸二聚体而言，研究从鉴定其最稳定的形式开始。对于它们，使用密度泛函理论评估结构和振动特性，同时采用基于 CC 理论的复合方案进行能量表征。我们的结果使我们能够更好地解释上述最近实验中观察到的特征。

更新日期：2024-07-06

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