Theoretical study of potential energy surface and vibrational spectra of ArF2 system

An ab initio potential energy surface (PES) of ArF2 system has been obtaine d by using MP4 calculation with a large basis set including bond functions. There are two local minimums on the PES: one is T-shaped and the other is L-shaped. The L-shaped minimum is the global minimum with a well depth of - 119.62 cm(-1) at R= 0.3883nm. The T-shaped minimum has a well depth of -85. 93cm(-1) at R = 0.3486 nm. A saddle point is found at R = 0.3486 and theta = 61 degrees with the well depth of -61.53 cm(-1). The vibrational energy l evels have been calculated by using VSCF-CI method. The results show that t his PES supports 27 vibrational bound states, and the ground states are two degenerate states assigned to the L-type vibration.