引用本文:
薛卫东, 张广丰, 朱正和, 汪小琳, 罗德礼, 邹乐西, 孙颖. CO2二聚体分子弱结合作用的DFT计算[J]. 物理化学学报,
2001, 17(06): 501-506.
doi:
10.3866/PKU.WHXB20010606
Citation: Xue Wei-Dong, Zhang Guang-Feng, Zhu Zheng-He, Wang Xiao-Lin, Luo De-Li, Zou Le-Xi, Sun Ying. Calculation on Weakly Bound Carbon Dioxide Dimer by DFT[J]. Acta Physico-Chimica Sinica, 2001, 17(06): 501-506. doi: 10.3866/PKU.WHXB20010606
Citation: Xue Wei-Dong, Zhang Guang-Feng, Zhu Zheng-He, Wang Xiao-Lin, Luo De-Li, Zou Le-Xi, Sun Ying. Calculation on Weakly Bound Carbon Dioxide Dimer by DFT[J]. Acta Physico-Chimica Sinica, 2001, 17(06): 501-506. doi: 10.3866/PKU.WHXB20010606
CO2二聚体分子弱结合作用的DFT计算
摘要:
用密度泛函理论(DFT)的Becke 3LYP方法,在不同基集合（631G和6311G系列）下对平行结构（C 2h）和T形结构(C2v)的CO2二聚体进行ab initio计算.通过计算,得到了CO2二聚体C2h和C2v两种构型的结构参数和离解能,并给出了CO2二聚体相对稳定构型C2h的12个正则振动分析图.结果表明,CO2二聚体的离解能为2 kJ•mol－1,CO2分子之间振动频率很小,从而说明CO2二聚体是弱结合分子.
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关键词:
- CO2二聚体;密度泛函理论;弱结合分子
English
Calculation on Weakly Bound Carbon Dioxide Dimer by DFT
Abstract:
It is predicted that there are two geometrical configurations of the
slipped parallel (C2h) and T shaped (C2v) carbon dioxide dimer using the density functional theory(DFT) with basis sets 631G or 6311G.The normal vibration analysis has showed 12 vibrational modes for C2h,which can be classified in three types ,i.e.ν11(bu),ν1(ag),ν9(bu)and ν4(ag) contributed mainly by intramolecular stretching vibrations,ν8(bg),ν12(bu),ν6(au) and ν5(ag) contributed mainly by intramolecular bending vibrations,and ν7(au),ν10(bu),
ν2(ag) and ν3(ag) provided by intermolecular vibrations with frequencies 20～100 cm－1.The (CO2)2 is a typical weakly bound molecule based on its small dissociation energy 2 kJ•mol－1 and normal vibration modes.
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