HOF分子非谐性力场、光谱常数和振动能级的迭代三激发耦合簇计算
Journal of Atomic and Molecular Physics(2014)
Abstract
采用包含迭代三激发的耦合簇理论( CC3和CCSDT-3),在aug-cc-pVTZ基组水平上对HOF分子几何构型进行优化。通过解析二阶导数结合有限差分技术获得HOF二阶、完全三阶和半对角四阶力场。通过非谐性分析,得到其基频、旋振相互作用常数、非谐性常数和离心畸变光谱常数。应用二阶振动微扰理论(VPT2)得到HOF多个泛频峰位置。目前计算值与实验及其它文献结果符合良好。
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Key words
HOF,Iterative triplet coupled cluster approach,Anharmonic force fields,Spectroscopic constants,Vibrational levels
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