Plan of the lecture:
Basic methods in molecular quantum mechanics.
Aim: to explain (at least partially) the following problems:
- Why molecules are stable?
- Physical properties of their architecture.
- Why and how molecules interact with each other.
And
- What we can calculate and how we perform calculations?
More:
Born-Oppenheimer approximation
Molecular orbitals and pinorbitals - Hartree-Fock methods and Self-Consistent-Field approach
Hartree-Fock-Roothaan equation, LCAO approximation (SCF-HFR-MO-LCAO)
Basis function (gauusian included), hybridization of orbitals
Problem of energy of electron correlation, Configuration Interaction (CI) methods and Moeller-Plesett approach
Ab initio and semi-empirical methods
Low and high barrier to rotations, additional stabilization in pi-electro systems
Stability of molecules:
Hipervirial and virial theorem, Hellmann-Feunman electrostatic theorem
Intermolecular interactions:
- "Supermolecule" and perturbation approaches
- electrostatic, induction, dispersion and valence repulsion energies
- hydrogen bond
- hydrophobic solvation and interaction
- Molecular mechanics:
- Supersurface of potential energy
- Force Field libraries: Amber, Charmm, etc..
- Conformational analysis
- Idea of Monte Carlo (MC) and Molecular Dynamics (MD) methods
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Research
