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Quantum Chemistry / Quantum Mechanics

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Presentation on theme: "Quantum Chemistry / Quantum Mechanics"— Presentation transcript:

1 Quantum Chemistry / Quantum Mechanics

2 Control questions Write and solve the Schroedinger equation for a free particle in one-dimensional potential well. Write and solve the Schroedinger equation for a harmonic oscillator and discuss the solution (no derivation). Write the Slater determinant (D) for two electrons in to spinorbitals y1 a y2. What is the Born-Oppenheimer approximation? What is the spin of an electron?

3 example of atomic/molecular computations
Independent work Gaussian software example of atomic/molecular computations


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