Department of Chemistry, Adam Mickiewicz University, 60-780 Poznań, Poland.
J Chem Phys. 2010 Oct 28;133(16):164305. doi: 10.1063/1.3497187.
The equilibrium structure and the three-dimensional potential energy surface of the Mg-HF van der Waals complex in its ground electronic state have been determined from accurate ab initio calculations using the coupled-cluster method, CCSD(T), in conjunction with the basis sets of triple- through quintuple-zeta quality. The core-electron correlation, high-order valence-electron correlation, and scalar relativistic effects were investigated. The Mg-HF complex was confirmed to be linear at equilibrium, with a vibrationless dissociation energy (into Mg and HF) D(e) of 280 cm(-1). The vibration-rotation energy levels of two isotopologues, (24)Mg-HF and (24)Mg-DF, were predicted using the variational method. The predicted spectroscopic constants can be useful in a further analysis of high-resolution vibration-rotation spectra of the Mg-HF complex.
已通过使用耦合簇方法 CCSD(T) 结合三到五重质量基组的精确从头算确定了基态下 Mg-HF 范德华配合物的平衡结构和三维势能面。研究了核电子相关、高价电子相关和标量相对论效应。在平衡时，Mg-HF 配合物被确认为线性，无振动离解能（分解为 Mg 和 HF）D(e)为 280 cm(-1)。使用变分法预测了两种同位素 (24)Mg-HF 和 (24)Mg-DF 的振动-转动能级。预测的光谱常数可用于进一步分析 Mg-HF 配合物的高分辨率振动-转动光谱。
