Applications of Quantum Mechanics to Molecules Containing Heavy Atoms

摘要

Programs and techniques were developed for new methods for computation of the electronic structure of transition metal complexes using standard ab initio LCAO SCF MO calculations, with Gaussian or contracted Gaussian basis functions, and a more efficient but less accurate method using fixed or floating ellipsoidal Gaussian orbitals. All-electron wave functions were obtained for molecules and complexes including SO2, MnO4(-), and CrO8(3-) moieties. High accuracy double pertubation calculations on the ground states of a series of small ions and molecules such as H2(+), HHe(2+), H2 and HHe(+) and the demonstration of feasibility of using pertubation methods on heavy atoms was accomplished. (Author)