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Lec19 (2) - 10.675 LECTURE 19 RICK RAJTER 1 Today Continuum...

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µ 3 10.675 LECTURE 19 RICK RAJTER 1. Today Continuum Solvation Onsager PCM Embedding, ONIOM QM/MM 2. Solvation Looking at the di-chloryl ethane in the gas phase (trans vs gauche positions) In the gas phase, we take the trans configuration as 0 energy, but the gauche configuration as 1 kcal/mole. In a solvent, both energies are essentially the same due to the solvents high dielectric constant. What is Δ E elec,solv (solvation energy)? Δ E elec,solv E elec,liq E elec,gas = Onsager’s reactions field method (JACS b8 (1936) 1486) Essentially, the solvation sphere is embedded within a system of liquid of dielectric value H rf = H o + H 1 where H 1 is the perturbation of the solvent This is all done with gas phase calculations (HF¡ DFT, etc) a = 3 V m o 4 πN H 1 = ˆ R where R is the ”reaction field” R = g�µ 2( 1) g = (2 +1) a 3 o 3. Polarized Continuum Method - PCM Jacabo Tomasi and coworkers 1) Choose R 2) Solve SCF Problem w/H R = g� 3) Compute µ if R (3) R
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