Computational Chemistry 4.22 - Restricted Hartree-Fock
Short lecture on spin-restricted Hartree-Fock operators and energies.
Restricted Hartree-Fock (RHF) makes use of restricted Slater determinants to simplify the Hartree-Fock equations. The pairing of opposite-spin electrons in the same spatial orbital allows us to cut the number of necessary orbitals to consider in half. Additionally, we can integrate out the spin in our one-electron and two-electron integrals. This doesn't affect our one-electron core Hamiltonian integrals, or our two-electron Coulomb integrals, but it does cut the number of exchange integrals in half. The resulting expression allows us to describe the molecular energy in terms of twice a sum over half the orbitals for one-electron energy, and a full double sum over two-electron energy, where each term is twice a Coulomb integral subtracted by an exchange integral. Orbital energies simplify as well, with the two-electron term reducing to a sum over half as many orbitals of 2J-K.
Notes Slide: https://i.imgur.com/W6Al6ar.png
-- About TMP Chem --
All TMP Chem content is free for everyone, everywhere, and created independently by Trent Parker.
Email: [email protected]
-- Video Links --
Course Playlist: • Computational Chemistry
Chapter Playlist: • Hartree-Fock Theory
Other Courses: • PChem Course Intros
Channel Info: • About TMP Chem
-- Social Links --
Facebook: / tmpchem
Twitter: / tmpchem
LinkedIn: / tmpchem
Imgur: https://tmpchem.imgur.com
GitHub: https://www.github.com/tmpchem
-- Equipment --
Microphone: Blue Yeti USB Microphone
Drawing Tablet: Wacom Intuos Pen and Touch Small
Drawing Program: Autodesk Sketchbook Express
Screen Capture: Corel Visual Studio Pro X8
Смотрите видео Computational Chemistry 4.22 - Restricted Hartree-Fock онлайн без регистрации, длительностью часов минут секунд в хорошем качестве. Это видео добавил пользователь TMP Chem 24 Март 2018, не забудьте поделиться им ссылкой с друзьями и знакомыми, на нашем сайте его посмотрели 8,164 раз и оно понравилось 63 людям.