Study of Electronic Structures of Silicic Acid Using the Ab Initio Method
Wang Haixia, Pu Min, Zhou Xinyan, Zhou Genshu, Lu Fengji
(Xi'an Jiaotong University, Xi'an 710049, China)

Abstract:  The electronic structures of silicicacid are studied by using ab initio self-consistent-field molecular orbital (SCF MO) method with 7 kinds of basis sets. The geometry of silicic acid has been optimized by the energy gradient technique. The ground state energy of silicic acid has been calculated at CI, MP2 and MP4 level, while the first excited states of silicic acid have been calculated by the CI method. The basis set effects are discussed about geometry and energy of silicic acid system. It is better to use the 6-31G basis sets for optimizing the geometry and 6-31G* *with MP4 for calculating the energy of silicic acid system.
Keywords:  silicic acid;electronic structure;molecular orbital;configuration interaction;basis set effects