Millimeter wave spectrum and molecular force field of tetratomic C2v, molecules: COCl2 (original) (raw)

Spectrochimica acta, 1971

Abstract

Abstract The millimeter wave spectrum of COCl 2 has been measured in the region around 100 kMc s . By centrifugal distortion analysis, based on the Kivelson and Wilson first order perturbation treatment, the following values of the ground state rotational parameters were obtained: A = 7918·84 ± 0·04 B = 3474·98 ± 0·02 C = 2412·22 ± 0·02 τ aaaa = −0·0409667 ± 0·0002848 τ bbbb = −0·0067506 ± 0·0000379 τ aabb = 0·0082983 ± 0·0002033 τ = −0·0057315 ± 0·0000850 By combining the τ's with the vibrational frequencies, calculations were carried out in order to determine the quadratic force field. Since only three of the τ's are dependent on the A 1 force field, each of the A 1 force constants was used as variable parameters in order to apply the least square method for the determination of the corrections on a starting set F 0 . Interrelation patterns were obtained, overlaping with each other or not, depending on the particular force constant which was chosen as variable parameters. These facts suggest that the data are relatively unsensitive to some of the force constants. The following constraints were therefore used in order to define the force field: , ƒ r α , same sign as ƒ r β , ƒ r β same sign as ƒ r α . and opposite to ƒ r β , where R = δ(C-O), r = δ(C-Cl), α = δ( The final results consist of two sets of force constants which differ only in the values of ƒ rR , ƒ R and ƒ R α , while the other force constants are defined in the same rather narrow ranges.

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