Estudo teórico de moléculas

Resumo

The molecular physics seeks to explain the physical and chemical properties of molecules. Which includes the Coulomb’s law, kinetic energy, potential energy, Pauli exclusion principle, and others to explain and predict observations. In our study we consider the wave function of the structure to an operator of many electrons (e.g. Hamiltonian) and discuss its shape. We start with the time independent Schrödinger equation and introduced the approach of Born-Oppenheimer then the approach of Hartree-Fock [1], where it is used determinants of Slater for the construction of the orbital that will give less power, using this variational method. We study the Hartree-Fock method restricted to open layers and closed as a first approximation. Soon after, we left for methods, more efficient, called Post-Hartree-Fock, which saw the configuration interaction methods, theory of the disturbance of many bodies and the density functional theory (DFT) [2-5]. Also approach the methods of Quantum Monte Carlo, the computational methods for solving these problems.