Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (3): 258-263. Previous Articles     Next Articles

Original Articles

低温基质隔离红外光谱和从头算研究CF~2O...IF

陈末华;王雪峰;郑企克   

  1. 复旦大学激光化学研究所.上海(200433)
  • 出版日期:1999-03-15 发布日期:1999-03-15

Matrix isolation IR spectra and Ab initio study of CF~2O...IF complexes

Chen Mohua;Wang Xuefeng;Zheng Qike   

  1. Fudan Univ, Inst Laser Chem.Shanghai(200433)
  • Online:1999-03-15 Published:1999-03-15

Two CF~2O...IF complexes have been found during laser photolysis of CF~3I/O~2 in Ar and Xe matrices. The geometries and fundamental vibrational frequencies of two complexes CF~2O...IF(A) and CF~2O...IF (B) have been determined by ab initio calculations at MP2 level with the LANL2DZ basis set. The calculated potential energies indicate that the complex(b) is more stable than the complex(A) by 23kJ/mol. The frequencies and stability are in agreement with the experimental results.

Key words: INFRARED SPECTROPHOTOMETRY, AB INITIO CALCULATION, FOURIER TRANSFORM, ISOMERIZATION, HALOHYDROCARBON, OZONE

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