The Linear Response Function. - Vrije Universiteit Brussel

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An example: H 2 COPresent methodH C O H2H -1.22C 0.68 -4.35O 0.34 2.99 -3.67H 0.19 0.68 0.34 -1.22Previous methodH C O H2H -1.21C 1.19 -4.82O 0.42 2.45 -3.28H -0.40 1.19 0.42 -1.21Correlation coefficient between the matrix elements of the two methods:Y = 0.99x - 0.01R 2 = 0.96Slope ∼ 1Pag.6-1-2012 20
H 2 OPresent methodO H1 H2O -1.76H 10.88 -0.93H 20.88 0.05 -0.93Previous methodO H1 H2O -3.77H 11.88 -1.39H 21.88 -0.49 -1.39Y= 1.98x + 0.05 R 2 = 0.96 Slope ∼ 2For other simple molecules (NH 3 , CO, HCN, NNO) always a high correlation coefficientis obtained with a very small intercept; the slope varies between 1 and 2.Intramolecular comparisons are similar between two approaches; for intermolecularsequencies the transition to s(r,r’) might be advisable comparable with the swithfrom f(r) to s(r).N. Sablon, P.W. Ayers, F. De Proft, P. Geerlings, J. Chem. <strong>The</strong>or. Comp. 6, 3671, 2010Pag.6-1-2012 21
Page 1 and 2: The Linear Response Function.Paul G
Page 3 and 4: 1. Introduction : Chemical Concepts
Page 5 and 6: Conceptual DFT (R.G. Parr, W. Yang,
Page 7 and 8: Identification of two first derivat
Page 9 and 10: What about third order derivatives?
Page 11 and 12: What about the remaining second ord
Page 13 and 14: 2.2 Direct evaluation of the second
Page 15 and 16: An example H 2 COFukui function f +
Page 17 and 18: ? Visualisation /interpretation of
Page 19: 2.3 An Orbital based approach• Si
Page 23 and 24: 2.4 Inductive and mesomeric effects
Page 25 and 26: Substituted benzenes vs cyclohexane
Page 27 and 28: 2.5 The linear response function as
Page 29 and 30: Pag.6-1-2012 29• typical benzene-
Page 31 and 32: An application: inorganic ringsPag.
Page 33 and 34: Valence Bond StructuresX= NH, O, PH
Page 35 and 36: Related cases• Boroxine• s-trip
Page 37 and 38: 4. Conclusions• Conceptual DFT of
Page 39 and 40: A Comment on “the nearsightedness

The Linear Response Function. - Vrije Universiteit Brussel

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