frontier molecular orbital的意思

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Frontier molecular orbital (FMO) theory is a powerful tool for analyzing and calculating atomic and molecular electronic structure. It uses a set of wave functions or orbitals which represent the wave function of an electron in a given atom or molecule, and uses the wave functions to calculate various properties of the molecule.

FMO theory is useful for predicting the relative stability and reactivity of molecules, as well as for predicting the shape of potential energy surfaces. It is also used to calculate the electronic structures of large molecules such as proteins, and can be used to study the electronic structures of transition states and wavefunctions of excited states.

FMO theory is based on the Hartree-Fock wave function, which can be used to calculate the ground-state wave function of a system. In this wave function, each atomic orbital consists of multiple Slater determinants, each of which can be represented as a linear combination of one-electron wave functions. The Slater determinants are then combined to form the wave function of the system.

The FMO theory uses the Hartree-Fock wave function to calculate the molecular orbitals of the system. A molecular orbital is a wave function of a molecule, which describes the probability of finding an electron at a given location, and is defined as the combination of all the atomic orbitals. The molecular orbitals are then used to calculate the total energy of the system.

In addition, FMO theory can be used to calculate the transition state wave function of a system, which is the wave function of a system in which the electrons have enough energy to move between two different electronic states. This wave function can then be used to study the relative stability and reactivity of molecules, as well as the shape of potential energy surfaces.

Overall, FMO theory is a powerful tool for studying and calculating the electronic structures and properties of molecules, and can be used to predict the relative stability and reactivity of molecules and to calculate the shape of potential energy surfaces.