The general harmonic force field of fluoroform

Abstract

Anharmonicity constants and harmonic frequencies of HC 12F 3 and DC 12F 3 are obtained for the first time. These data are combined with ζ z , ζ x, y and centrifugal distortion constants and carbon-13 frequency shifts to obtain, using the display method, the general harmonic force field (GHFF) of fluoroform. All 12 force constants in the GHFF, including off-diagonal elements in the A 1 block, are determined with significance. The carbon-13 frequency shifts proved to be most important for precise determination of A 1 off-diagonal elements. The GHFF is compared with the predictions of the Hybrid Orbital Force Field (HOFF).