Application of QuantumMechanicsinMolecularPhysics · Application of Quantum Mechanics in Molecular...
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Application of Quantum Mechanics in Molecular Physics Understanding the molecular world using quantum mechanics principles: - how do two or more atoms interact? - what is a hybridization process and what are the hybrid orbitals? - what is an atomic orbital and what is a molecular orbital? - how are the molecular orbitals formed? - what is a ground state and what is an excited state? - what is the chemical bonding and what are the van der Waals interactions? - how do the molecules interact with each other? - how do the molecules interact with the solid surfaces? - what is measured in a scanning tunneling microscopy or an atomic force microscopy experiment? The lectures will offer an introduction into the theoretical methods and tools used to answer the above questions, more precisely an introduction into: - Molecular Electronic structure: Hartree-Fock self-consistent-field method, basis functions: Slater- and Gaussian-type orbitals. - Molecular orbital (MO) and valence-bond (VB) theories. - Molecular geometry and conformational searching: equilibrium geometry, single-point calculation, potential-energy surface, geometry optimization, energy minimization. - Electron-electron correlation methods: Moller-Plesset (MP) perturbation theory, the coupled-cluster method. - Density functional theory (DFT) and exchange correlation energy functionals. - Semiempirical treatments of molecules: Hückel molecular orbital method, Coulomb and bond integral, aromaticity. - Molecular interactions: orbital interaction theory, orbital energies and total electronic energy, interaction diagrams. - The molecular mechanics method: steric energy, force field, stretching, bending, torsion, electrostatic interactions and van der Waals interactions. Theoretical simulations are indispensable to describe and understand how future molecular electronic nanodevices work. As an example, the van der Waals forces bring the cobalt-phthalocyanine molecule closer to the metal surface. Therefore its π-electrons hybridize strongly with the d- electrons of a magnetic metal. As a consequence, a complex energy dependent magnetic structure is formed at the interface and electrons of different spin [i.e. up (⇑) and down (⇓)] can selectively be injected from the same ferromagnetic surface, an effect that can be used in spintronic devices. References: Ideas of quantum chemistry (Lucjan Piela); Quantum chemistry (Ira N. Levine); Orbital interaction theory of organic chemistry (Arvi Rauk). Lecturer: Dr. Nicolae Atodiresei, Tel: 02461-61-2859, Email: [email protected]
Transcript of Application of QuantumMechanicsinMolecularPhysics · Application of Quantum Mechanics in Molecular...
Application of Quantum Mechanics in Molecular Physics Understanding the molecular world using quantum mechanics principles: - how do two or more atoms interact? - what is a hybridization process and what are the hybrid orbitals? - what is an atomic orbital and what is a molecular orbital? - how are the molecular orbitals formed? - what is a ground state and what is an excited state? - what is the chemical bonding and what are the van der Waals interactions? - how do the molecules interact with each other? - how do the molecules interact with the solid surfaces? - what is measured in a scanning tunneling microscopy or an atomic force microscopy experiment? The lectures will offer an introduction into the theoretical methods and tools used to answer the above questions, more precisely an introduction into: - Molecular Electronic structure: Hartree-Fock self-consistent-field method, basis functions: Slater- and Gaussian-type orbitals. - Molecular orbital (MO) and valence-bond (VB) theories. - Molecular geometry and conformational searching: equilibrium geometry, single-point calculation, potential-energy surface, geometry optimization, energy minimization. - Electron-electron correlation methods: Moller-Plesset (MP) perturbation theory, the coupled-cluster method. - Density functional theory (DFT) and exchange correlation energy functionals. - Semiempirical treatments of molecules: Hückel molecular orbital method, Coulomb and bond integral, aromaticity. - Molecular interactions: orbital interaction theory, orbital energies and total electronic energy, interaction diagrams. - The molecular mechanics method: steric energy, force field, stretching, bending, torsion, electrostatic interactions and van der Waals interactions.
Theoretical simulations are indispensable to describe and understand how future molecular electronic nanodevices work. As an example, the van der Waals forces bring the cobalt-phthalocyanine molecule closer to the metal surface. Therefore its π-electrons hybridize strongly with the d-electrons of a magnetic metal. As a consequence, a complex energy dependent magnetic structure is formed at the interface and electrons of different spin [i.e. up (⇑) and down (⇓)] can selectively be injected from the same ferromagnetic surface, an effect that can be used in spintronic devices.
References: Ideas of quantum chemistry (Lucjan Piela); Quantum chemistry (Ira N. Levine); Orbital interaction theory of organic chemistry (Arvi Rauk). Lecturer: Dr. Nicolae Atodiresei, Tel: 02461-61-2859, Email: [email protected]
