Schrodinger equation, nuclear magnetic

Quantum computational methods are mainly used in systems for which electronic properties are of interest, such as molecular orbitals. Nuclear Magnetic Resonance (NMR) spectra, and polarizability. Usually an optimization process is carried out [3]. It consists in finding the structure which exhibits the lowest energy. The prerequisite in manipulating approximations to solve the Schrodinger equation gives rise to different approaches. They can be roughly classified into three major types ab initio (Hartree-Fock method and derivatives), density functional theory (DFT), and semiempirical methods, ab initio is a Latin locution which means from the... 

CONTEXT Once we ve solved a Schrodinger equation to get the wavefunction for the electrons in an atom or molecule, we can calculate the distribution of the electrons. This tells us, for example, how much charge from the electron is at each point in the system, allowing us to predict dipole moments or nuclear magnetic resonance spectra (such as the spectrum below more on this topic in Section 5.5). In this example, we show how the wavefunction for a 2p electron, if properly normalized, can tell us how much electron density lies close to the plane through the middle of the orbital. 

Theoretical treatment Assuming that the wavefunction of the radical pair can be described as (f) = C5 (f) 5, xn> + CTnif) To, x ) (where x is the nuclear spin wavefunction with magnetic quantum number nti = 1/2), then using the time dependent Schrodinger equation (with boundary conditions that Csn(0) = 1 and... 

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