Chemistry 6440 / 7440. Models for Solvation. Resources. Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods, Chapter 10 Jensen, Chapter 16.3 Cramer, Chapter 11 Young, Chapter 24 Tomasi & Mennucci, ECC pg 2547. Explicit Solvent Models.
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Chemistry 6440 / 7440
Models for Solvation
“It cannot be overemphasized that solvation changes the solute electronic structure. Dipole moments in solution are larger than the corresponding dipole moments in the gas phase. Indeed, any property that depends on the electronic structure will tend to have a different expectation value in solution than in the gas phase.” -Cramer1
“A continuum model in computational molecular sciences can be defined as a model in which a number of the degrees of freedom of the constituent particles are described in a continuous way, usually by means of a distribution function.” -Tomasi, Mennucci, and Cammi2
= 78.39
SCF Done: E(RHF) = -98.569083211 A.U. after 5 cycles
Convg = 0.4249D-05 -V/T = 2.0033
S**2 = 0.0000
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Variational PCM results
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<psi(f)| H |psi(f)> (a.u.) = -98.568013
<psi(f)|H+V(f)/2|psi(f)> (a.u.) = -98.573228
Total free energy in solution:
with all non electrostatic terms (a.u.) = -98.569083
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(Polarized solute)-Solvent (kcal/mol) = -3.27
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Cavitation energy (kcal/mol) = 5.34
Dispersion energy (kcal/mol) = -3.08
Repulsion energy (kcal/mol) = 0.34
Total non electrostatic (kcal/mol) = 2.60
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