Abstract
A full dimensional calculation of the vibrational eigenstates and spectrum of CHF3, using Van Vleck perturbation theory followed by a variational calculation, is presented. For this, a Taylor series expansion of the potential which includes important terms up to sixth order is obtained. The importance of the quintic and sextic terms is established by comparison of states obtained with and without these terms. Adjusting the potential slightly for better agreement with experiments, we have computed all the eigenstates below 6500cm−1. These states are used with an ab initio dipole moment surface to calculate transition intensities from the ground state. The calculated results agree well with experimental findings.
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