Gomes A Karolyna M S, Oliveira Ricardo R, Cardozo Thiago M, Fantuzzi Felipe
Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil.
Insitut für Physik, Ruhr-Universität Bochum, Bochum, Germany.
J Comput Chem. 2025 Jan 15;46(2):e70031. doi: 10.1002/jcc.70031.
Magnesium-containing molecules, including MgCH, MgCH, and MgCH, have been detected in the interstellar medium, largely facilitated by their high dipole moments. However, despite great efforts, MgCH species remain elusive. Given the challenges in obtaining experimental data for these molecules, theoretical studies play a crucial role in guiding their detection. In this work, we present a theoretical analysis of MgCH isomers (n = 4-7) using density functional theory and coupled-cluster methods to identify low-lying isomers and characterize their structural and electronic properties. Our findings reveal that across the entire series investigated, the global minimum geometry is linear for even values of n, whereas for odd values, a cyclic geometry is favored. Additionally, our calculations highlight the enhanced stability of anionic MgCH systems, providing insights that could aid future astronomical detections in the interstellar medium.
含镁分子，包括MgCH、MgCH和MgCH，已在星际介质中被探测到，这在很大程度上得益于它们的高偶极矩。然而，尽管付出了巨大努力，MgCH物种仍然难以捉摸。鉴于获取这些分子实验数据面临的挑战，理论研究在指导它们的探测方面发挥着关键作用。在这项工作中，我们使用密度泛函理论和耦合簇方法对MgCH异构体（n = 4 - 7）进行了理论分析，以识别低能异构体并表征其结构和电子性质。我们的研究结果表明，在所研究的整个系列中，对于偶数n值，全局最小几何结构是线性的，而对于奇数n值，环状几何结构更受青睐。此外，我们的计算突出了阴离子MgCH系统增强的稳定性，为有助于未来在星际介质中的天文探测提供了见解。
