Electron diffraction studies of hot molecules. III. Stretching and bending anharmonicity in CF3Cl

Bond lengths, amplitudes of vibration, and asymmetries in distribution of nonbonded atom pairs were determined for CF3Cl at temperatures ranging from 300 to 1220 K. The CF but not the CCl bond length followed the commonly invoked approximation Δr=(3a/2)Δl2+ΔK+Δδr. The coefficients of skewness of nonbonded radial distribution peaks revealed substantial bending anharmonicity comparable to that detected in a previous study of binary fluorides and accounted for by the valence‐shell‐electron‐pair repulsion force field in its points‐on‐a‐sphere representation.

[1]  P. Pulay,et al.  Ab initio Hartree–Fock calculation of the elastic electron scattering cross section of sulphur hexafluoride , 1983 .

[2]  L. Bartell.  Effects of anharmonicity of molecular vibrations on the diffraction of electrons : Part IV. "Anharmonic shrinkage" , 1982 .

[3]  M. Fink,et al.  The Temperature Dependence of the Molecular Structure Parameters in SF6 , 1982 .

[4]  L. Bartell,et al.  Electron diffraction studies of hot molecules. I. Observed and calculated thermal expansions of SF6, CF4, and SiF4 , 1982 .

[5]  R. Hilderbrandt,et al.  A variational treatment of the effects of vibrational anharmonicity on gas-phase electron diffraction intensities: Part II. Temperature dependence , 1981 .

[6]  L. Bartell,et al.  Electron diffraction studies of laser‐pumped molecules. I. Characterization of system and analysis of data , 1981 .

[7]  L. Bartell,et al.  Extension of Glauber theory to account for intratarget diffraction in multicenter scattering , 1980 .

[8]  L. Bartell.  Bond lengths of vibrationally hot AXn molecules. A simple treatment , 1979 .

[9]  M. Dakkouri,et al.  On the molecular structure of X-CF3 molecules (X = Cl, Br, I) , 1978 .

[10]  R. Hilderbrandt,et al.  Average Structures of t‐Butyl Chloride and 9D‐t‐Butyl Chloride Determined by Gas‐Phase Electron Diffraction , 1971 .

[11]  S. J. Cyvin.  Molecular Vibrations and Mean Square Amplitudes , 1968 .

[12]  K. Kuchitsu.  Effect of Molecular Vibrations on Gas Electron Diffraction. I. Probability Distribution Function and Molecular Intensity for Diatomic Molecules , 1967 .

[13]  K. Kuchitsu.  Calculation of the Average Structure of Ethylene , 1966 .

[14]  L. Bartell,et al.  Effect of Anharmonic Vibrations on the Bond Lengths of Polyatomic Molecules. I. Model of Force Field and Application to Water , 1962 .

[15]  Victor W. Laurie,et al.  Anharmonic Potential Constants and Their Dependence upon Bond Length , 1961 .

[16]  L. Bartell,et al.  Structures of CF3Cl and CH3Cl , 1955 .

[17]  L. Bartell.  Effects of Anharmonicity of Vibration on the Diffraction of Electrons by Free Molecules , 1955 .

[18]  R. C. Taylor.  Raman Spectra and Potential Constants for CF3Cl, CF3Br, and CF3I , 1954 .