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The reaction force. A scalar property to characterize reaction mechanisms

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An Erratum to this article was published on 21 January 2009

Abstract

The reaction force is a global property of a chemical reaction that arises when applying the Hellmann–Feynmann theorem to the potential energy surface that links reactants, products and transition states. In the present work, the reaction force is defined rigorously from the cartesian components coming out from all forces exerted over each atom of a molecular system during the chemical reaction; it is demonstrated that the reaction force is a scalar property.

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References

  • Toro-Labbé A.: J. Phys. Chem. A 103, 4398 (1999)

    Article  Google Scholar 

  • Jaque P., Toro-Labbé A.: J. Phys. Chem. A 104, 995 (2000)

    Article  CAS  Google Scholar 

  • Herrera B., Toro-Labbé A.: J. Chem. Phys. 121, 7096 (2004)

    Article  CAS  Google Scholar 

  • Martínez J., Toro-Labbé A.: Chem. Phys. Lett. 392, 132 (2004)

    Article  Google Scholar 

  • Politzer P., Toro-Labbé A., Gutiérrez-Oliva S., Herrera B., Concha M.C., Murray J.S.: J. Chem. Sci. 117, 467 (2005)

    Article  CAS  Google Scholar 

  • Gutiérrez-Oliva S., Herrera B., Toro-Labbé A., Chermette H.: J. Phys. Chem. A 109, 1748 (2005)

    Article  Google Scholar 

  • Politzer P., Burda J.V., Concha M.C., Lane P., Murray J.S.: J. Phys. Chem. A 110, 756 (2006)

    Article  CAS  Google Scholar 

  • Politzer P., Murray J.S., Lane P., Toro-Labbé A.: Int. J. Quantum Chem. 107, 2153 (2007)

    Article  CAS  Google Scholar 

  • Toro-Labbé A., Gutiérrez-Oliva S., Murray J.S., Politzer P.: Mol. Phys. 105, 2619 (2007)

    Article  Google Scholar 

  • Rincón E., Jaque P., Toro-Labbé A.: J. Phys. Chem. A 110, 9478 (2006)

    Article  Google Scholar 

  • Feynman R.P.: Phys. Rev. 56, 340 (1939)

    Article  CAS  Google Scholar 

  • Deb B.M.: Rev. Mod. Phys. 45, 22 (1973)

    Article  CAS  Google Scholar 

  • Lanczos C.: The Variational Principles of Mechanics. Dover Publications, Inc., New York (1970)

    Google Scholar 

  • Hirschfelder J.O.: J. Chem. Phys. 33, 1462 (1960)

    Article  CAS  Google Scholar 

  • Epstein J.H., Epstein S.T.: Am. J. Phys. 30, 266 (1962)

    Article  Google Scholar 

  • Rincón E., Toro-Labbé A.: Chem. Phys. Lett. 438, 93 (2007)

    Article  Google Scholar 

  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04. (Gaussian, Inc., Pittsburgh, PA, 2003)

  • Jaque P., Toro-Labbé A., Politzer P., Geerlings P.: Chem. Phys. Lett. 456, 135 (2008)

    Article  CAS  Google Scholar 

  • Fukui K.: J. Phys. Chem. 74, 4161 (1970)

    Article  CAS  Google Scholar 

  • Fukui K.: Pure Appl. Chem. 54, 1825 (1982)

    Article  CAS  Google Scholar 

  • González C., Schlegel B.: J. Chem. Phys. 94, 5523 (1990)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Materials Science Group, Southeastern Pacific Research Institute for Advanced Technologies (SEPARI), Universidad Técnica Federico Santa María, Avenida España 1680, Edificio T, Casilla 110 V, Valparaíso, Chile

    Jorge Martínez

  2. Laboratorio QTC, Departamento de Química Física, Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile

    Alejandro Toro-Labbé

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  1. Jorge Martínez
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  2. Alejandro Toro-Labbé
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Correspondence to Jorge Martínez.

Additional information

An erratum to this article can be found at http://dx.doi.org/10.1007/s10910-009-9521-9

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Martínez, J., Toro-Labbé, A. The reaction force. A scalar property to characterize reaction mechanisms. J Math Chem 45, 911–927 (2009). https://doi.org/10.1007/s10910-008-9478-0

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