Biggerstaff Samuel, Kitzmiller Nathaniel L, Turney Justin M, Schaefer Henry F
Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States.
J Phys Chem A. 2024 Aug 29;128(34):7090-7104. doi: 10.1021/acs.jpca.4c03220. Epub 2024 Aug 19.
Group 14 MH isomers (M = Si, Ge, Sn, and Pb) have attracted interest due to their radically differing electronic structures from acetylene. To better understand the Sn-H interactions of the neutral and cationic SnH structures, we present the most rigorous study of these systems to date. CCSD(T)/cc-pwCVTZ harmonic frequencies are presented as the first predictions for the neutral and cationic species to date. CCSDT(Q)/CBS relative energies are reported using the focal point approach, confirming the butterfly isomer as the global minimum on the potential energy surface for both the neutral and cationic species. In all, there exist 7 minima and 15 transition states. NBO analysis is also performed to elucidate the changes in bond order going from neutral to cation across all isomers of SnH. Our results provide insights into the important Sn-H interaction and provide guidance for future work that may detect in the laboratory for the first time.
第14族的MH异构体（M = Si、Ge、Sn和Pb）因其与乙炔截然不同的电子结构而备受关注。为了更好地理解中性和阳离子SnH结构中的Sn-H相互作用，我们进行了迄今为止对这些体系最为严格的研究。CCSD(T)/cc-pwCVTZ谐波频率是迄今为止对中性和阳离子物种的首次预测。使用焦点方法报告了CCSDT(Q)/CBS相对能量，证实了蝴蝶异构体是中性和阳离子物种势能面上的全局最小值。总共存在7个最小值和15个过渡态。还进行了NBO分析，以阐明SnH所有异构体从中性到阳离子时键级的变化。我们的结果为重要的Sn-H相互作用提供了见解，并为未来可能首次在实验室中检测到的工作提供了指导。
