THE POTENTIAL-ENERGY SURFACE OF H4SIO4

Three "true" minimum energy conformations and several transition state structures have been located on the potential energy surface for the H4SiO4 molecule, calculated at the SCF/3-21G level of theory. Geometry optimisation for each stationary point has been performed with inclusion of polarization functions using the STO/6-31G* basis set. At the HF/6-31G* level of theory three minimum energy structures all possessing C1 point group symmetry are located. Only one symmetric stationary point, possessing D2d symmetry, is located as a first-order transition state structure.