Topics in computational chemistry

Related lectures (32)

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Delves into the electronic structure of the hydrogen molecule, including wavefunctions, bonding, energy levels, and molecular orbitals.

Explores chemical bonding in crystal lattices and ionic solids, including properties of ionic compounds and molecular orbitals.

Explores the symmetry analysis of a deuterated metal hydride complex and its molecular orbitals.

Explores quantum chemical electronic structure methods, including basis sets and the Hartree-Fock method.

Explores atomic orbitals, molecular interactions, and overlap integrals.

Covers the fundamentals of chemical bonding, focusing on orbitals and resonance in organic chemistry.

Explores molecular orbitals, hybridization, sigma and pi bonds, and resonance in organic chemistry.

Explores molecular polarity, net dipole moments, and Valence Bond Theory.

Explores basis sets in quantum chemistry, covering STOs, GTOs, and contracted Gaussian-Type Orbitals.

Covers basis set errors, Hartree-Fock methods, electron correlation, configuration interaction, and composite approaches in computational chemistry.