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Advances in Physical Chemistry
Volume 2012 (2012), Article ID 679869, 4 pages
http://dx.doi.org/10.1155/2012/679869
Editorial

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

1Department of Chemistry, Rice University, Houston, TX 77005, USA
2Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA
3SETI Institute and NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035, USA
4Departamento de Quimica, Universidade de Coimbra, 3004535 Coimbra, Portugal

Received 13 February 2012; Accepted 13 February 2012

Copyright © 2012 Laimutis Bytautas et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. M. Born and J. R. Oppenheimer, “Zur quantentheorie kontinuierlicher spektren,” Annalen der Physik, vol. 41, no. 8-9, pp. 457–484, 1927. View at Publisher · View at Google Scholar · View at Scopus
  2. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions, John Wiley & Sons, Chichester, UK, 1984.
  3. P. Ball, “Beyond the bond,” Nature, vol. 469, no. 7328, pp. 26–28, 2011. View at Publisher · View at Google Scholar
  4. K. E. Riley, M. Pitoňák, P. Jurečka, and P. Hobza, “Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories,” Chemical Reviews, vol. 110, no. 9, pp. 5023–5063, 2010. View at Publisher · View at Google Scholar · View at Scopus
  5. D. Herschbach, “Molecular collisions, from warm to ultracold,” Faraday Discussions, vol. 142, pp. 9–23, 2009. View at Publisher · View at Google Scholar · View at Scopus
  6. L. Bytautas and K. Ruedenberg, “Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: competition between multipolar and correlation forces,” Journal of Chemical Physics, vol. 130, no. 20, Article ID 204101, 2009. View at Publisher · View at Google Scholar · View at Scopus
  7. R. V. Krems, “Cold controlled chemistry,” Physical Chemistry Chemical Physics, vol. 10, no. 28, pp. 4079–4092, 2008. View at Publisher · View at Google Scholar · View at Scopus
  8. P. R. Schreiner, H. P. Reisenauer, D. Ley, D. Gerbig, C.-H. Wu, and W. D. Allen, “Methylhydroxycarbene: tunneling control of a chemical reaction,” Science, vol. 332, no. 6035, pp. 1300–1303, 2011. View at Publisher · View at Google Scholar
  9. A. H. Zewail, “Femtochemistry: recent progress in studies of dynamics and control of reactions and their transition states,” Journal of Physical Chemistry, vol. 100, no. 31, pp. 12701–12724, 1996. View at Scopus
  10. C. D. Sherrill, “Frontiers in electronic structure theory,” Journal of Chemical Physics, vol. 132, no. 11, Article ID 110902, 2010. View at Publisher · View at Google Scholar · View at Scopus
  11. P. Pyykkö, “Relativistic effects in structural chemistry,” Chemical Reviews, vol. 88, no. 3, pp. 563–594, 1988. View at Scopus
  12. L. Bytautas, N. Matsunaga, and K. Ruedenberg, “Accurate ab initio potential energy curve of O2 II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum,” Journal of Chemical Physics, vol. 132, no. 7, Article ID 074307, 2010. View at Publisher · View at Google Scholar · View at Scopus
  13. G. C. Schatz, “The analytical representation of electronic potential-energy surfaces,” Reviews of Modern Physics, vol. 61, no. 3, pp. 669–688, 1989. View at Publisher · View at Google Scholar · View at Scopus
  14. A. J. C. Varandas, “Intermolecular and intramolecular potentials: topographical aspects, calculation, and functional representation via a double many-body expansion method,” Advances in Chemical Physics, vol. 74, pp. 255–338, 1988.
  15. B. J. Braams and J. M. Bowman, “Permutationally invariant potential energy surfaces in high dimensionality,” International Reviews in Physical Chemistry, vol. 28, no. 4, pp. 577–606, 2009. View at Publisher · View at Google Scholar · View at Scopus
  16. J. M. Bowman, B. J. Braams, S. Carter et al., “Ab-initio-based potential energy surfaces for complex molecules and molecular complexes,” Journal of Physical Chemistry Letters, vol. 1, no. 12, pp. 1866–1874, 2010. View at Publisher · View at Google Scholar · View at Scopus
  17. O. L. Polyansky, A. G. Császár, S. V. Shirin et al., “High-accuracy ab initio rotation-vibration transitions for water,” Science, vol. 299, no. 5606, pp. 539–542, 2003. View at Publisher · View at Google Scholar · View at Scopus
  18. X. Huang, D. W. Schwenke, and T. J. Lee, “Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections,” Journal of Chemical Physics, vol. 134, no. 4, Article ID 044320, 15 pages, 2011. View at Publisher · View at Google Scholar
  19. G. A. Worth and L. S. Cederbaum, “Beyond born-oppenheimer: molecular dynamics through a conical intersection,” Annual Review of Physical Chemistry, vol. 55, pp. 127–158, 2004. View at Publisher · View at Google Scholar · View at Scopus
  20. D. R. Yarkony, “Conical intersections: the new conventional wisdom,” Journal of Physical Chemistry A, vol. 105, no. 26, pp. 6277–6293, 2001. View at Publisher · View at Google Scholar · View at Scopus
  21. T. J. Martinez, “Physical chemistry: seaming is believing,” Nature, vol. 467, no. 7314, pp. 412–413, 2010. View at Publisher · View at Google Scholar · View at Scopus