Date of Graduation
Eberly College of Arts and Sciences
Using MP2 methods with aug-cc-pVDZ basis set, the inversion and rotation potential energy surface (PES) of urea molecule were plotted and fitted into polynomials. Important conformations on the PES were located and characterized. Their connecting paths were examined. Both inversion and rotation energy barriers were calculated. It was showed there could exist more than one internal rotation path for a floppy molecule. The topology of the PES were characterized using graphical description and symmetry analysis.
Mao, Xiaojian, "Potential Energy Surface of Urea" (2011). Graduate Theses, Dissertations, and Problem Reports. 4750.