Department of Chemistry, Adam Mickiewicz University, Poznań 60-780, Poland.
J Chem Phys. 2010 Feb 14;132(6):064307. doi: 10.1063/1.3318467.
The equilibrium structure and three-dimensional potential energy surface of the Ca-HCl 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 basis sets of quadruple- and quintuple-zeta quality. The core-electron correlation, high-order valence-electron correlation, and scalar relativistic effects were investigated. The Ca-HCl complex was confirmed to be linear at equilibrium, with the vibrationless dissociation energy (into Ca and HCl) D(e) of 287 cm(-1). The vibration-rotation energy levels of various Ca-HCl isotopomers 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 Ca-HCl complex.
钙-盐酸范德华配合物在基态电子态下的平衡结构和三维势能面已通过使用耦合簇方法 CCSD(T) 结合四重和五重zeta 质量基组进行的精确从头计算确定。研究了核电子相关、高阶价电子相关和标量相对论效应。钙-盐酸配合物在平衡时被确认为线性的，无振动解离能（分解为钙和 HCl）D(e)为 287 cm(-1)。使用变分法预测了各种 Ca-HCl 同位素的振动-转动能级。预测的光谱常数可用于进一步分析 Ca-HCl 配合物的高分辨率振动-转动光谱。
