Fermi resonances between CH stretching and bending vibrations in CHF3, CHCl3, and (CF3)3CH

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Abstract
A simple vibrational curvilinear internal coordinate Hamiltonian is used to account for Fermi resonance interactions between CH stretching and bending vibrations in CHF3, CHCl3, and (CF3)3CH. The eigenvalues of the Hamiltonian are obtained variationally with a Morse oscillator basis set for the stretch and two‐dimensional harmonic oscillator basis set for the bend. Five or six potential energy parameters are found to describe well the experimental CH stretching and bending overtone levels of the studied molecules. In the case of CHF3 the potential energy surface obtained is in good agreement with a b i n i t i osurfaces. A bond dipole model is used to calculate infrared absorption intensities for the transitions from the ground state to the totally symmetric excited states.