Lecture 2 Hamiltonian operators for molecules

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We will use Atomic Units as they simplify quantum chemistry expressions. E.g.: 9 Quantity Atomic Unit Value in SI Energy ħ2/m e a 0 (Hartree) 4.36 x 10-18 J Charge e 1.60 x 10-19 C Length a 0 5.29 x 10-11 m Mass m e 9.11 x 10-31 kg In SI units: In atomic units: CHEM6085 Density Functional Theory

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