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2 Computational Methods in Organometallic Chemistry
2.1 Introduction of Computational Methods
2.1.1 The History of Quantum Chemistry Computational Methods
The core requirement of quantum chemistry is the solution of the time‐independent Schrödinger equation
where Ĥ is the Hamiltonian operator, Ψ is the wavefunction for all of the nuclei and electrons, and E is the energy associated with this wavefunction. The Hamiltonian contains all operators that describe the kinetic and potential energy of the molecule at hand. Schrödinger equation is the basis of quantum mechanics, which was proposed by E. Schrödinger, an Austrian theoretical physicist, in 1926 [1–3]. It describes the law of the state of microparticles changing with time. The state of microsystem can be described by wavefunctions, whose differential equation is Schrödinger equation. It means that the wavefunctions can be solved by the equation, when the initial conditions and boundary conditions are given.
The Hamiltonian operator Ĥ can be broken into two operators
Those two operators represent kinetic energy (T) and