The Study Of The Potential Energy Surface And Bound States Of The Kr-D₂O Complex

The van der Waals complex has witnessed a remarkable growth inboth experimental and theoretical. In this thesis, we have performedsystematic studies on potential energy surface and bound states of theKr-D2O complex, as follow:1. The first ab initio potential energy surface of the Kr–D2Ocomplex is developed using the CCSD(T) method. The mixed basis sets,aug-cc-pVTZ for the O, and D atom, and aug-cc-pVQZ-PP for the Kratom, with an additional (3s3p2d1f) set of bond functions are used. Atotal of1950symmetry-unique points were chosen for the potentialenergy calculations and the interpolating moving least square method andthe cubic spline interpolation method were used to construct the IPES ofKr D2O. The global minimum for the V(R，θ，φ) is located at R=7.2a0(3.810), θ=63.25o,and φ=0o with a well depth of170.59cm1. Twoplanar first-order saddle points corresponding to the in-plane rotation ofD2O were also found at R=7.05a0, θ=0oand R=7.05a0, θ=180o with adepth of–146.54cm1and–134.78cm1, respectively. The potential V(R，θ，φ) has a second-order saddle point of–109.20cm1.2. Combine with the three dimensional ab initio potential energy surface of the Kr D2O complex, we calculated the rovibrational energyand the structure characteristics for four isotopic species80Kr D2O、82Kr D8462O、Kr D82O andKr D2O by solving the Schr dingerequation; The calculated transition frequencies and spectroscopicconstants of the four isotopomers are in good agreement with theexperimental values, and most of the calculated transition frequencies arein good accord with the observed values with the deviations within0.01cm1. However, for the infrared spectrum, the theoretical results do notaccord with experimental results so well that in order to explain theexperimental infrared spectrum, the influence of normal coordinate to theab initio potential energy surface should be considered. Indicating thatthe experiment is explained on the infrared spectrum, we must considerthe impact on the normal vibrational coordinate interaction potentialenergy.3. the bound states computation program for Rg-nonlinear triatomicmolecule was complied.