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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 shu

Calculation on Weakly Bound Carbon Dioxide Dimer by DFT

1.
Atomic and Molecular Physical Institute,Sichuan University,Chengdu　610065; China Academy of Engineering Physics,Mianyang　612900;Sichuan Normal University,Chengdu　610066

Received Date: 25 December 2000
Available Online: 15 June 2001

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 631G or 6311G.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.
- Carbon dioxide dimer;Density functional theory(DFT);Weakly bound molecule
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