Computational Chemistry 4.4 - Spin Orbitals

Описание: Short lecture on spin orbitals in molecular systems.

An orbital is a one-electron wavefunction. A spatial orbital depends on the Cartesian coordinates (x, y, z) of one electron. A spin orbital depends on the spatial coordinates and spin coordinate (omega) of one electron. The spin coordinate can be one of two orthonormal spin functions, alpha (spin-up) or beta (spin-down). The product of an orbital with its complex conjugate gives the probability density function of the electron's location, which when multiplied by a small region of space gives the probability of finding the electron within that small region of space. A "complete" set of spin orbitals can exactly represent any function of Cartesian space as a linear combination of themselves.

Notes Slide: https://i.imgur.com/bWJoCVU.png

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