Đang chuẩn bị nút TẢI XUỐNG, xin hãy chờ
Tải xuống
Ideas of Quantum Chemistry P10 shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. | 56 2. The Schrödinger Equation Schrödinger equation for stationary states A p. 70 Wave functions of class Q Boundary conditions An analogy Mathematical and physical solutions The time-dependent Schrödinger equation A p. 76 Evolution in time Normalization is preserved The mean value of the Hamiltonian is preserved Linearity Evolution after switching a perturbation p. 79 The two-state model First-order perturbation theory Time-independent perturbation and the Fermi golden rule The most important case periodic perturbation. The time-independent Schrödinger equation is the one place where stationary states can be produced as solutions of the equation. The time-dependent Schrödinger equation plays a role as the equation of motion describing the evolution of a given wave function as time passes. As always for an equation of motion one has to provide an initial state starting point i.e. the wave function for t 0. Both the stationary states and the evolution of the non-stationary states depend on the energy operator Hamiltonian . If one finds some symmetry of the Hamiltonian this will influence the symmetry of the wave functions. At the end of this chapter we will be interested in the evolution of a wave function after applying a perturbation. Why is this important The wave function is a central notion in quantum mechanics and is obtained as a solution of the Schrödinger equation. Hence this chapter is necessary for understanding quantum chemistry. What is needed Postulates of quantum mechanics Chapter 1 necessary . Matrix algebra Appendix A p. 889 advised . Centre-of-mass separation Appendix I p. 971 necessary . Translation vs momentum and rotation vs angular momentum Appendix F p. 955 necessary . Dirac notation p. 19 necessary . Two-state model Appendix D p. 948 necessary . Dirac delta Appendix E p. 951 necessary . Classical works A paper by the mathematician Emmy Noether Invariante Variationsprobleme published in Nachrichten von der Gesellschaft der Wissenschaften zu .