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Theoretical Study of Rg·NO (Rg=He, Ne, Ar and Kr) Complexes
Si-sheng Wang1, Rui-hong Kong1, Liu-si Sheng*1, Li-qing Hao2, Shi-kang Zhou2, Zhen-ya Wang2
1.National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China;2.Environment Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China
Abstract:
Rg·NO (Rg=He, Ne, Ar and Kr) complexes were studied using ab initio calculations. The neutral Rg·NO complex geometry and vibrational frequencies were calculated with the cc-pVDZ basis set at the CCSD(T) level of theory. The calculations show that the geometry of the Rg·NO complexes is a skewed T-shape with the Rg atom on the oxygen side of the NO molecule, and that the Rg{N{O bond angle increases with mass. The dissociation energies (DE) and ionization energies (IE) of the neutral Rg·NO complexes, and the dissociation energies of Rg·NO+ ionic complexes were calculated using Gaussian-2 (G2) methods and a high accuracy energy model. The ionization energies of the neutral Rg·NO complexes range from 9.265 eV for He·NO to 9.132 eV for Kr·NO and the dissociation energies of Rg·NO+ range from 0.017 eV for He·NO+ to 0.156 eV for Kr·NO+, in line with the expectation based on the increasing polarizability of the Rg atom.
Key words:  Rg·NO clusters, Theoretical calculation, Ionization energy, Dissociation energy
FundProject:This work is supported by the National Natural Science Foundation of China (No.10374084).
Rg·NO(Rg=He、Ne、Ar和Kr)团簇的理论研究
王思胜1, 孔蕊弘 1, 盛六四 1, 郝立庆 2, 周士康 2, 王振亚 2
1.中国科学技术大学国家同步辐射实验室,合肥230029;2.中国科学院安徽光学机密机械研究所环境光谱学开放研究实验室,合肥 30031
摘要:
利用从头计算方法研究Rg·NO团簇(Rg=He,Ne,Ar和Kr).采用CCSD(T)计算方法和cc-PVDZ基组计算中性Rg·NO团簇的的结构和振动频率.计算结果显示,中性的Rg·NO团簇呈现歪斜的T型结构,Rg原子靠近NO分子中O原子的一侧,Rg-N-O键角随质量的增加而增加.利用G2方法和高精度能量模型计算中性Rg·NO团簇基态的离解能和电离能,以及Rg·NO+团簇的离解能.计算结果表明,随着Rg原子极化率的增加,Rg·NO的电离能呈线性降低,而Rg·NO+的解离能呈线性增加, 电荷/诱导的偶极子相互作用对Rg·NO+中的NO+和Rg之间的相互作用能有重要贡献.
关键词:  Rg·NO团簇,理论计算,电离能,离解能
DOI:10.1360/cjcp2007.20(2).113.6
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