Periodic orbits and bifurcations of the vibrational modes of the ozone molecule at high energies
The study of quantum states near the dissociation threshold is necessary both to understand the formation process of molecules and for accurate calculation of chemical reactions. Currently quantum calculations of energies of highly excited states are complemented by non-linear classical mechanics that helps to reveal the stable forms of molecular motions and their transformations (bifurcations) under an excitation of a molecule. Particularly the classical approaches are efficient at high energies where due to the high density of the states and their strong mixing there are no states with a simple assignment in terms of the standard normal modes. In this work we present our first results on simulating periodic orbits for the main isotope of the ozone molecule (16O3) using ab initio potential energy surface. Along with the principle families of the periodic orbits corresponding to the symmetric, antisymmetric and bending types of molecular vibrations, we located the bifurcation point connected with the transition to local mode motions as well as resonance orbits that are responsible for new types of vibrational motions in the high energy region. The classical trajectories of nuclei and their correspondence to the wave functions of the quantum states are also discussed.
Keywords
озон,
периодические орбиты,
диссоциация,
нелинейные эффекты,
бифуркации,
фазовый портрет,
резонансные взаимодействия,
локализация волновых функций,
эффект нарушения симметрии,
ozone,
periodic orbits,
dissociation,
nonlinear effects,
bifurcations,
phase portrait,
resonance coupling,
localization of wave functions,
symmetry breaking effectAuthors
| Egorov O.V. | National Research Tomsk State University; V.E. Zuev Institute of Atmospheric Optics of SB RAS | egrvoleg@gmail.com |
| Mauguiere F. | Roméo Computing Center, Université de Reims | frederic.mauguiere1@univ-reims.fr |
| Tyuterev Vl.G. | National Research Tomsk State University; Groupe de Spectrométrie Moléculaire et Atmosphérique, Université de Reims | vladimir.tyuterev@univ-reims.fr |
Всего: 3
References
Barbe A., Mikhailenko S., Starikova E., et al. // J. Quant. Spectr. Radiat. Transfer. - 2013. - V. 130. - P. 172-190.
Pavlov-Verevkin V.B. // Russ. Chem. Rev. - 1992. - V. 61. - No. 1. - P. 1-14.
Arnold V.I. Catastrophe Theory. - Berlin: Springer, 1984. - 79 p.
Xiao L. and Kellman M.E. // J. Chem. Phys. - 1989. - V. 90. - No. 11. - P. 6086-6098.
Tyng V. and Kellman M.E. // J. Chem. Phys. - 2009. - V. 130. - P. 144311.
Zhilinskii B. // Encyclopedia of Complexity and Systems Science / ed. R. Meyers. - N.Y.: Springer, 2009. - P. 7135-7154.
Ishikawa H., Field R.W., Farantos S.C., et al. // Annu. Rev. Phys. Chem. - 1999. - V. 50. - P. 443-484.
Joyeux M., Grebenshchikov S.Y., Bredenbeck J., et al. // Adv. Chem. Phys. - 2005. - V. 130. - P. 267-303.
Weinstein A. // Inv. Math. - 1973. - V. 20. - P. 47-57.
Moser J. // Commun. Pure Appl. Math. - 1976. - V. 29. - P. 727-747.
Ezra G.S. // Advance in Classical Trajectory Methods. - Greenwich, Connecticut: JAI Press, 1998. - V. 3. - P. 35-72.
Farantos S.C. // Computer Phys. Commun. - 1998. - V. 108. - P. 240-258.
Joyeux M., Farantos S.C., and Schinke R. // J. Phys. Chem. - 2002. - V. 106. - P. 5407-5421.
Farantos S.C., Schinke R., Guo H., and Joyeux M. // Chem. Rev. - 2009. - V. 109. - P. 4248-4271.
Mauguiere F., Tyuterev Vl., and Farantos S.C. // Chem. Phys. Let. - 2010. - V. 494. - P. 163-169.
Mauguiere F., Rey M., Tyuterev Vl., et al. // J. Chem. Phys. A. - 2010. - V. 114. - P. 9836-9847.
Gutzwiller M.C. Chaos in Classical and Quantum Mechanics. - N.Y.: Springer, 1990. - 432 p.
Child M.S., and Lawton R.T. // Faraday Discussions of the Chemical Society. - 1981. - V. 71. - P. 273-285.
Kellman M.E. // J. Chem. Phys. - 1985. - V. 83. - No. 8. - P. 3843-3858.
Fabian P., and Dameris M. Ozone in the Atmosphere: Basic Principles, Natural and Human Impacts. - Heidelberg; New York; Dordrecht; London: Springer, 2014. - 137 p.
Gao Y.Q. and Marcus R. // Science. - 2001. - V. 293. - P. 259-263.
Campargue A., Kassi S., Romanini D., et al. // J. Mol. Spectrosc. - 2006. - V. 240. - P. 1-13.
Campargue A., Barbe A., De Backer-Barilly M.-R., et al. // Phys. Chem. Chem. Phys. - 2008. - V. 10 - P. 2925-2946.
Babikov Y.L., Mikhailenko S.N., Barbe A., and Tyuterev V.G. // J. Quant. Spectrosc. Radiat. Transfer. - 2014. - V. 145. - P. 169-196.
Alijah A., Lapierre D., and Tyuterev V. // Mol. Phys. - 2018. - V. 116 - P. 2660-2670.
Tyuterev V. G., Kochanov R., Campargue A., et al. // Phys. Rev. Lett. - 2014. - V. 113. - 143002.
Lapierre D., Alijah A., Kochanov R., et al. // Phys. Rev. A. - 2016. - V. 94. - P. 042514
Tyuterev V.G., Kochanov R.V., and Tashkun S.A. // J. Chem. Phys. - 2017. - V. 146. - P. 064304.
Tyuterev V.G., Kochanov R.V., Tashkun S.A., et al. // J. Chem. Phys. - 2013 - V. 139. - P. 134307.
Guillon G., Honvault P., Kochanov R., and Tyuterev V. // J. Phys. Chem. Lett. - 2018. - V. 9. - P. 1931-1936.
Honvault P., Guillon G., Kochanov R., and Tyuterev V. // J. Chem. Phys. - 2018. - V. 149. - P. 214304.
Yuen C.H., Lapierre D., Gatti F., et al. // J. Phys. Chem. A. - 2019. - V. 123. - P. 7733-7743.
Lawton R.T., and Child M.S. // Mol. Phys. - 1981. - V. 44. - P. 709-723.
Kozin I.N., Sadovskii D.A., and Zhilinskii B.I. // Spectrochimica Acta Part A. - 2004. - V. 61. - P. 2867-2885.
Tyuterev Vl.G., Tashkun S.A., Schwenke D.W., et al. // Chem. Phys. Lett. - 2000. - V. 316, No. 3/4. - P. 271-279.
Holka F., Szalay P.G., Müller T., and Tyuterev V.G. // J. Phys. Chem. A. - 2010. - V. 114. - P. 9927-9935.
