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Mg-CO体系的相互作用势和光谱预测*

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韩玉龙, 李真, 汪江洪, 凤尔银*, 黄武英. 2013: Mg-CO体系的相互作用势和光谱预测*, 物理学报, null(9): 98-103. doi: 10.7498/aps.62.093101
引用本文: 韩玉龙, 李真, 汪江洪, 凤尔银*, 黄武英. 2013: Mg-CO体系的相互作用势和光谱预测*, 物理学报, null(9): 98-103. doi: 10.7498/aps.62.093101
shu
2013: Potential energy surface and spectra prediction for the Mg-CO complex?, Acta Physica Sinica, null(9): 98-103. doi: 10.7498/aps.62.093101
Citation: 2013: Potential energy surface and spectra prediction for the Mg-CO complex?, Acta Physica Sinica, null(9): 98-103. doi: 10.7498/aps.62.093101
shu

Mg-CO体系的相互作用势和光谱预测*

  • 安徽师范大学物理与电子信息学院,芜湖 241000

Potential energy surface and spectra prediction for the Mg-CO complex?

  • 摘要: 采用单双迭代包括非迭代三重激发微扰处理的耦合簇CCSD (T)理论和大的基组,计算了Mg-CO体系的相互作用势,首次得到了该体系解析表达的势能面,发现势能面呈现较弱的各向异性,全域极小势阱深?72.21 cm?1,位于Re=8.98a0和θ=119.09?.利用该势能面,计算了体系的束缚态能级,理论上对光谱常数和微波谱作出了预测.
    Abstract: The interaction potential energy of Mg-CO complex was calculated by employing ab initio method in the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD (T)] and large basis sets. The potential energy surface expressed by an analytical function was obtained for the first time as far as we know. A single global minimum occurs at Re=8.98a0 andθe=119.09? at an energy of–72.21 cm?1, and the potential energy surface has a weak anisotropy. Based on the potential, the rovibrational energy level structure of the Mg-CO complex was investigated. The microwave transition frequencies and spectroscopic parameters for the Mg-CO complex were theoretically predicted.
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  • 刊出日期:  2013-05-15

Mg-CO体系的相互作用势和光谱预测*

  • 安徽师范大学物理与电子信息学院,芜湖 241000

摘要: 采用单双迭代包括非迭代三重激发微扰处理的耦合簇CCSD (T)理论和大的基组,计算了Mg-CO体系的相互作用势,首次得到了该体系解析表达的势能面,发现势能面呈现较弱的各向异性,全域极小势阱深?72.21 cm?1,位于Re=8.98a0和θ=119.09?.利用该势能面,计算了体系的束缚态能级,理论上对光谱常数和微波谱作出了预测.

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