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Visualizing Electrons in Atoms and Molecules

Visualizing Electrons in Atoms and Molecules. In honor of Milton P. Hanson 40 years colleague and friend. Arlen Viste 17 April 2004. Visualizing Electrons in Atoms and Molecules.

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Visualizing Electrons in Atoms and Molecules

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  1. Visualizing Electronsin Atoms and Molecules In honor of Milton P. Hanson 40 years colleague and friend Arlen Viste 17 April 2004

  2. Visualizing Electrons in Atoms and Molecules and in memory of Prof. Wayne P. Anderson (1942-2003)Bloomsburg University (PA)colleague and friend in MoleCVUEfan of Linux and GAMESS http://facstaff.bloomu.edu/wpa/http://ed.augie.edu/~webmo/

  3. Visualizing Electrons in Atoms and Molecules Ernst Schumacher Prof. Emeritus University of Berne Switzerland With son and grandson http://www.chemsoft.ch/ http://www.dcb.unibe.ch/groups/schumacher/

  4. Visualizing Electrons in Atoms and Molecules FDAFinite Difference Atomic Structure calculations Carbon http://www.dcb.unibe.ch/groups/schumacher/qc/fda.htm

  5. Visualizing Electrons in Atoms and Molecules Carbon -- Total density: r2R2 vs r1 bohr = 0.5292 Å

  6. Visualizing Electrons in Atoms and Molecules Carbon -- Orbitals: rR vs r

  7. Visualizing Electrons in Atoms and Molecules Orbital Summary -- Carbon nl occ E KE <1/r> <r> 1s 2.00 -10.8710 16.5840 5.7583 0.2643 2s 2.00 -0.6769 1.8255 0.9670 1.5010 2p 2.00 -0.3555 1.4282 0.8313 1.6628 Energy Summary kinetic energy = 39.6755 potential energy = -77.0810 one-electron energy = -51.0043 two-electron energy = 13.5987 total energy = -37.4055 virial ratio = -1.9428 Energy units1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV

  8. Visualizing Electrons in Atoms and Molecules Silicon -- Total density: r2R2 vs r

  9. Visualizing Electrons in Atoms and Molecules Germanium -- Total density: r2R2 vs r

  10. Visualizing Electrons in Atoms and Molecules Tin -- Total density: r2R2 vs r

  11. Visualizing Electrons in Atoms and Molecules Lead -- Total density: r2R2 vs r

  12. Visualizing Electrons in Atoms and Molecules Uuq (Z = 114) -- Total density: r2R2 vs r

  13. Visualizing Electrons in Atoms and Molecules singlet CH2 http://www.chemsoft.ch/qc/pcgam.html

  14. Visualizing Electrons in Atoms and Molecules Energy units 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV =219470 cm-1 http://srdata.nist.gov/cccbdb/ CH2 singlet CH2 triplet 101.5 o B3LYP134.1 o Herzberg 102.4 o NIST 135.5 o ground state Energy -39.1472226265 a.u. Energy -39.1665909580 a.u.

  15. Visualizing Electrons in Atoms and Molecules CH2 singlet Electron density Electron density surfacewith electrostatic potential

  16. Visualizing Electrons in Atoms and Molecules CH2 singlet HOMO - 2 HOMO - 1 HOMO

  17. Visualizing Electrons in Atoms and Molecules Benzenediazonium ionC6H5N2+

  18. Visualizing Electrons in Atoms and Molecules Benzenediazonium ion, C6H5N2+ Electron density surface Electron density surface withelectrostatic potential

  19. Visualizing Electrons in Atoms and Molecules Benzenediazonium ionMolecular Orbitals HOMO HOMO - 1 LUMO

  20. Visualizing Electrons in Atoms and Molecules Benzenediazonium ionMolecular Orbitals HOMO - 2 HOMO - 3 HOMO - 4

  21. Visualizing Electrons in Atoms and Molecules 1 a.u. = 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV CH4 Energy-40.5344787375 a.u. CH5+ Energy-40.7443648344 a.u. CH5+ Energy-40.7467844215 a.u.

  22. Visualizing Electrons in Atoms and Molecules Molecular builders ArgusLab 3.1 and 4.0(Windows)free for academic use http://www.arguslab.com/

  23. Visualizing Electrons in Atoms and Molecules Molecular builders Marvin (online demo)from ChemAxon http://ed.augie.edu/~viste/builder/index.html

  24. Visualizing Electrons in Atoms and Molecules Molecular builders GhemicalA molecular modelling package released under the GNU GPLLinux http://www.uku.fi/~thassine/ghemical/http://bioinformatics.org/ghemical/http://www.vigyaancd.org/

  25. Visualizing Electrons in Atoms and Molecules Molecular builders PyMolLinux, Mac, WindowsPyMOL is a USER-SPONSORED molecular modeling system with an OPEN-SOURCE foundation. PyMol builder Jmol display http://pymol.sourceforge.net/http://pymol.sourceforge.net/obtaining.htmlhttp://jmol.sourceforge.net/

  26. Visualizing Electrons in Atoms and Molecules CO polarity CO CO electron density with mep Dipole momentC- O+ CO HOMO mep scale Calculated dipole moment: 0.072 Debye with C- O+Expt: 0.1222 D with C- O+ (electric resonance molecular beam expt)[Frank Jensen, Introduction to Computational Chemistry, 1999, p. 286] Mulliken charges C = +0.019 O = -0.019Löwdin charges C = +0.095 O = -0.095

  27. Visualizing Electrons in Atoms and Molecules Protonation of CO CO Energy-113.3505430503 a.u. COH+ Energy-113.5205749573 a.u. HCO+ Energy-113.5831658647 a.u. 1 a.u. = 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV

  28. Visualizing Electrons in Atoms and Molecules Best wishes to Milt and Marj!

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