Quantum mechanical investigation of Rg–NO+(X1+) Van der Waals complexes (Rg = He, Ne, Ar, Kr and Xe)

In this thesis, potential energy surface of the Rg-NO+ (Rg = He, Ne, Ar, Kr and Xe) of van der Waals complexes have been calculated in two dimensional by implementing CCSD (T) -F12 method in combination with cc-pVTZ-F12 basis set. As a result of the calculations in this thesis, it was observed that the binding energy of the complexes increased with the increase of the polarization of Rg atom. This increase is 196 cm-1, 360 cm-1, 1024 cm-1, 1434 cm-1 and 2141 cm-1 respectively from the He atom to the Xe atom. From the potential energy surface one can see that the Rg-NO+ systems are oblique T-shaped and the Rg atom is approaching in the N atomic region. Harmonic vibration frequency and electronic dipole moment values of Rg-NO+ systems were also calculated. When all the calculations examined in this thesis, it is seen that all the obtained results are in accordance with the experimental and theoretical results in the literature.