Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (06): 501-506.doi: 10.3866/PKU.WHXB20010606

• ARTICLE • Previous Articles     Next Articles

Calculation on Weakly Bound Carbon Dioxide Dimer by DFT

Xue Wei-Dong;Zhang Guang-Feng;Zhu Zheng-He;Wang Xiao-Lin;Luo De-Li;Zou Le-Xi;Sun Ying   

  1. Atomic and Molecular Physical Institute,Sichuan University,Chengdu 610065; China Academy of Engineering Physics,Mianyang 612900;Sichuan Normal University,Chengdu 610066
  • Received:2000-12-25 Revised:2001-02-05 Published:2001-06-15
  • Contact: Xue Wei-Dong E-mail:xiesh@swufe.edu.cn

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 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.

Key words: Carbon dioxide dimer, Density functional theory(DFT), Weakly bound molecule