teaching:progappchim:matplotlib_gallery:potentiel_energy_surface

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teaching:progappchim:matplotlib_gallery:potentiel_energy_surface [2016/03/11 17:19] villersdteaching:progappchim:matplotlib_gallery:potentiel_energy_surface [2020/12/07 17:22] (Version actuelle) – [Programme] villersd
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 ==== Programme ==== ==== Programme ====
  
-<sxh python; title : PES-contour-01.py>+<code python PES-contour-01.py>
 #!/usr/bin/env python #!/usr/bin/env python
 # -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
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 X, Y = np.meshgrid(x_1d, y_1d) X, Y = np.meshgrid(x_1d, y_1d)
 print X.shape, X.dtype, X.ndim, Y.shape, Y.dtype, Y.ndim print X.shape, X.dtype, X.ndim, Y.shape, Y.dtype, Y.ndim
-E=(Q(X)+Q(Y)+Q(X+Y)-np.sqrt(2.*((a(X)-a(Y))**2.+(a(Y)-a(X+Y))**2.+(a(X+Y)-a(X))**2.)))/(1.+k)+E=(Q(X)+Q(Y)+Q(X+Y)-np.sqrt(2.*( (a(X)-a(Y) )**2.+(a(Y)-a(X+Y) )**2.+(a(X+Y)-a(X) )**2.) ))/(1.+k)
 print np.min(E)  #valeur minimale de E print np.min(E)  #valeur minimale de E
  
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 plt.ylabel('y (pm)') plt.ylabel('y (pm)')
  
-fig = plt.figure(2,figsize=(15, 15))+fig = plt.figure(2,figsize=(15, 15) )
 ax = Axes3D(fig) ax = Axes3D(fig)
 ax.plot_surface(X,Y,E, rstride=1,cstride=1 ,cmap=plt.cm.jet) ax.plot_surface(X,Y,E, rstride=1,cstride=1 ,cmap=plt.cm.jet)
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 ax.set_zlabel('E') ax.set_zlabel('E')
 plt.show() plt.show()
-</sxh>+</code>
  
 Avec les paramètres essayés, la valeur minimale de E est environ -1.603 Avec les paramètres essayés, la valeur minimale de E est environ -1.603
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   * [[http://www.tc.chemie.uni-siegen.de/jaquet/Copy-of-introPEStexpowerlight.pdf|Introduction to potential energy surfaces and graphical interpretation]], Ralph Jaquet (2002)   * [[http://www.tc.chemie.uni-siegen.de/jaquet/Copy-of-introPEStexpowerlight.pdf|Introduction to potential energy surfaces and graphical interpretation]], Ralph Jaquet (2002)
   * [[http://onlinelibrary.wiley.com/doi/10.1002/bbpc.192900025/abstract|QUANTENMECHANISCHE DEUTUNG DES VORGANGS DER AKTIVIERUNG]] F. London Zeitschrift für Elektrochemie und angewandte physikalische Chemie. Volume 35, Issue 9, pages 552–555, September 1929   * [[http://onlinelibrary.wiley.com/doi/10.1002/bbpc.192900025/abstract|QUANTENMECHANISCHE DEUTUNG DES VORGANGS DER AKTIVIERUNG]] F. London Zeitschrift für Elektrochemie und angewandte physikalische Chemie. Volume 35, Issue 9, pages 552–555, September 1929
 +  * [[https://www.youtube.com/playlist?list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF|Computational Chemistry Universitu Minesota]], vidéos,...
 +  * W H Miller, Recent Advances in Quantum Mechanical Reactive Scattering Theory, Including Comparison of Recent Experiments with Rigorous Calculations of State-to-State Cross Sections for the H/D+H2→H2/HD+H Reactions, Annual Review of Physical Chemistry, Vol. 41: 245-281 (Volume publication date October 1990) DOI: 10.1146/annurev.pc.41.100190.001333
 +  * Peterson, Kirk A., Woon, David E., Dunning, Thom H. , Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction,  Journal of Chemical Physics. 5/15/1994, Vol. 100 Issue 10, p7410
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 Voir aussi : Voir aussi :
   * [[http://chemistry.stackexchange.com/questions/47665/ballistic-behavior-of-molecules-on-potential-energy-surfaces]]   * [[http://chemistry.stackexchange.com/questions/47665/ballistic-behavior-of-molecules-on-potential-energy-surfaces]]
 +  * [[http://chemistry.stackexchange.com/questions/50253/compute-minimum-energy-paths-from-arbitrary-positions-on-the-potential-energy-su]]
 +  * [[http://pubs.acs.org/doi/full/10.1021/acs.jchemed.6b00572|Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch]], Yingbin Ge, J. Chem. Educ., 2016, 93 (12), pp 2033–2039 DOI: 10.1021/acs.jchemed.6b00572
  
  
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