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Vibrational Spectroscopy and Molecular Dynamics

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Molecular Quantum Dynamics

Part of the book series: Physical Chemistry in Action ((PCIA))

Abstract

Quantum dynamical simulations in full dimensionality play an essential role in the field of molecular dynamics. This is shown with the help of two examples: (1) the simulation of the infrared spectrum of the Zundel cation (H5O2 +) and (2) the investigation of the tunneling splitting in malonaldehyde (C3H4O2). For the Zundel cation, full, 15-dimensional dynamics calculations are presented for different isotopomers and experimental spectra are assigned to vibrational transitions. Furthermore, the internal proton transfer process within the Zundel cation is discussed. For malonaldehyde, full, 21-dimensional calculations of the ground state, the four lowest fundamentals, and their tunneling splittings are presented. The results are, along with assignments, compared to experimental data and findings of other researchers.

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References

  1. Messiah A (1962) Quantum mechanics, vol 1. Wiley, New York

    Google Scholar 

  2. Cohen-Tannoudji C, Diu B, Laloe F (1992) Quantum mechanics. Wiley, New York

    Google Scholar 

  3. Basdevant J-L, Dalibard J (2005) Quantum mechanics. Springer, Heidelberg

    Google Scholar 

  4. Fox M (2006) Quantum optics: An introduction. Oxford University Press, Oxford

    Google Scholar 

  5. Cohen-Tannoudji C, Grynberg G, Aspect A, Fabre C (2010) Introduction to quantum optics: From the semi-classical approach to quantized light. Cambridge University Press, Cambridge

    Google Scholar 

  6. Haroche S, Raimond J-M (2006) Exploring the quantum: Atoms, cavities, and photons. Oxford University Press, Oxford

    Book  Google Scholar 

  7. Pauling L, Wilson EB (1985) Introduction to quantum mechanics with applications to chemistry. Dover Publications, New York

    Google Scholar 

  8. Smith VH, Schaefer HF, Morokuma K (eds) (1986) Applied quantum chemistry. Springer, Heidelberg

    Google Scholar 

  9. Marcus RA (1952) Unimolecular dissociations and free radical recombination reactions. J Chem Phys 20:359

    Article  CAS  Google Scholar 

  10. Marcus RA (1965) On the theory of electron-transfer reactions. VI. Unified treatment for homogeneous and electrode reactions. J Chem Phys 43:679

    Google Scholar 

  11. Marcus RA (1993) Electron transfer reactions in chemistry. Theory and experiment. Rev Mod Phys 65:599

    Article  CAS  Google Scholar 

  12. Griebel M, Knapek S, Zumbusch G (2007) Numerical simulation in molecular dynamics. Springer, Heidelberg

    Google Scholar 

  13. Onuhic JN, Wolynes PG (1988) Classical and quantum pictures of reaction dynamics in condensed matter: Resonances, dephasing, and all that. J Phys Chem 92:6495

    Article  Google Scholar 

  14. Herzberg G (1992) Molecular spectra and molecular structure. Krieger, Malabar

    Google Scholar 

  15. Miller WH (2006) Including quantum effects in the dynamics of complex (i.e., large) molecular systems. J Chem Phys 125:132305

    Google Scholar 

  16. Espinosa-García J, Corchado JC, Truhlar DG (1997) The importance of quantum effects for C-H bond activation reactions. J Am Chem Soc 119:9891

    Article  Google Scholar 

  17. Wonchoba SE, Hu W-P, Truhlar DG (1995) Surface diffusion of H on Ni(100). Interpretation of the transition temperature. Phys Rev B 51:9985

    Google Scholar 

  18. Hiraoka K, Sato T, Takayama T (2001) Tunneling reactions in interstellar ices. Science 292:869

    Article  CAS  Google Scholar 

  19. Cha Y, Murray CJ, Klinman JP (1989) Hydrogen tunneling in enzyme-reaction. Science 243:1325

    Article  CAS  Google Scholar 

  20. Kohen A, Cannio R, Bartolucci S, Klinman JP (1999) Enzyme dynamics and hydrogen tunnelling in a thermophilic alcohol dehydrogenase. Nature 399:496

    Article  CAS  Google Scholar 

  21. Hammer-Schiffer S (2002) Impact of enzyme motion on activity. Biochemistry 41:13335

    Article  Google Scholar 

  22. Antoniou D, Caratzoulas S, Mincer J, Schwartz SD (2002) Barrier passage and protein dynamics in enzymatically catalyzed reactions. Eur J Biochem 269:3103

    Article  CAS  Google Scholar 

  23. Ball P (2012) The dawn of quantum biology. Nature 474:272

    Article  Google Scholar 

  24. Domcke W, Yarkony DR, Köppel H (eds) (2004) Conical intersections, electronic strucutre, dynamics and spectroscopy. World Scientific, New Jersey

    Google Scholar 

  25. Domcke W, Yarkony DR, Köppel H (eds) (2004) Conical intersections, theory, computation and experiment. World Scientific, New Jersey

    Google Scholar 

  26. Worth GA, Cederbaum LS (2001) Mediation of ultrafast electron transfer in biological systems by conical intersections. Chem Phys Lett 338:219–223

    Article  CAS  Google Scholar 

  27. González-Luque M, Garavelli M, Bernardi F, Mechán M, Robb MA, Olivucci M (2010) Computational. Proc Natl Acad Sci USA 97:9379

    Article  Google Scholar 

  28. Lan Z, Frutos LM, Sobolewski AL, Domcke W (2008) Photochemistry of hydrogen-bonded aromatic pairs: quantum dynamical calculations for the pyrrole-pyridine complex. Proc Natl Acad Sci USA 105:12707

    Article  CAS  Google Scholar 

  29. Lee H, Cheng Y-C, Fleming GR (2007) Coherence dynamics in photosynthesis: Protein protection of excitonic coherence. Science 316:1462

    Article  CAS  Google Scholar 

  30. Collini E, Wong CY, Wilk KE, Curmi PMG, Brumer P, Scholes GD (2010) Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature. Nature 463:644

    Article  CAS  Google Scholar 

  31. Wang Q, Schoenlein RW, Peteanu LA, Shank RA (1994) Vibrationnaly coherent photochemistry in the femtosecond primary event of vision. Science 266:422–424

    Article  CAS  Google Scholar 

  32. Brumer P, Shapiro M (2012) Molecular response in one-photon absorption via natural thermal light vs. pulsed laser excitation. Proc Natl Acad Sci USA 109:19575

    Google Scholar 

  33. Gross A, Scheffer M (1998) Ab initio quantum and molecular dynamics of the dissociative adsorption on Pd(100). Phys Rev B 57:2493

    Article  CAS  Google Scholar 

  34. Marx D, Parrinello M (1996) The effect of quantum and thermal fluctuations on the structure of the floppy molecule C2H3 +. Science 271:179

    Article  CAS  Google Scholar 

  35. Arndt M, Nairz O, Voss-Andreae J, Keller C, van der Zouw G, Zeillinger A (1999) Wave-particle duality of c60 molecules. Nature 401:680

    Article  CAS  Google Scholar 

  36. Gerlich S, Eibenberger S, Tomand M, Nimmrichter S, Hornberger K, Fagan PJ, Tüxen J, Mayor M, Arndt M (2011) Quantum interference of large organic molecules. Nat Phys 2:263

    Google Scholar 

  37. Chergui M (ed) (1996) Femtochemistry. World Scientific, Singapore

    Google Scholar 

  38. Zewail AH (1994) Femtochemistry: ultrafast dynamics of the chemical bond. World Scientific, Singapore

    Google Scholar 

  39. Ihee H, Lobastov V, Gomez U, Goodson B, Srinivasan R, Ruan C-Y, Zewail AH (2001) Science 291:385

    Article  Google Scholar 

  40. Drescher M, Hentschel M, Kienberger R, Uiberacker M, Scrinzi A, Westerwalbesloh T, Kleineberg U, Heinzmann U, Krausz F (2002) Time-resolved atomic inner-shell spectroscopy. Nature 419:803

    Article  CAS  Google Scholar 

  41. Goulielmakis E, Loh Z-H, Wirth A, Santra R, Rohringer N, Yakovlev VS, Zherebtsov S, Pfeifero T, Azzeer AM, Kling MF, Leone SR, Krausz F (2010) Real-time observation of valence electron motion. Nature 466:739

    Article  CAS  Google Scholar 

  42. Krausz F, Ivanov M (2009) Attosecond physics. Rev Mod Phys 81:163–234

    Article  Google Scholar 

  43. Kling MF, Siedschlag C, Verhoef AJ, Khan JI, Schultze M, Uphues T, Ni Y, Uiberacker M, Drescher M, Krausz F, Vrakking MJJ (2006) Control of electron localization in molecular dissociation. Science 312:246

    Article  CAS  Google Scholar 

  44. Niikura H, Légaré F, Hasbani R, Bandrauk AD, Ivanov MY, Villeneuve DM, Corkum PB (2002) Sub-laser-cycle electron pulse for probing molecular dynamics. Nature 417:917

    Article  CAS  Google Scholar 

  45. Stolow A, Jonas DM (2004) Muldimensional snapshots of chemical dynamics. Science 305:1575

    Article  CAS  Google Scholar 

  46. Kahra S, Leschhorn G, Kowalewski M, Schiffrin A, Bothschafter E, Fuss W, de Vivie-Riedle R, Ernstorfer R, Krausz F, Kienberger R, Schaetz T (2012) Controlled delivery of single molecules into ultra-short laser pulses: a molecular conveyor belt. Nat Phys 8:238

    Article  CAS  Google Scholar 

  47. Asssion A, Baumert T, Bergt M, Brixner T, Kiefer B, Seyfried V, Strehle M, Gerber G (1998) Control of chemical reactions by feedback-optimized phase-shaped femtocecond laser pulses. Science 282:919

    Article  Google Scholar 

  48. Levis RJ, Menkir GM, Rabitz H (2001) Selective bond dissociation and rearrangement with optimally tailored, strong-field laser pulses. Science 292:709

    Article  CAS  Google Scholar 

  49. Daems D, Guérin S, Hertz E, Jauslin HR, Lavorel B, Faucher O (2005) Field-free two-direction alignement alternation of linear molecules by elliptic laser pulses. Phys Rev Lett 95:063005

    Article  CAS  Google Scholar 

  50. Madsen CB, Madsen LB, Viftrup SS, Johansson MP, Poulsen TB, Holmegaard L, Kumarappan V, Jorgensen KA, Stapelfeldt H (2009) Manipulating the torsion of molecules by strong laser pulses. Phys Rev Lett 102:073007

    Article  CAS  Google Scholar 

  51. Holmegaard L, Hansen JL, Kalhøj L, Kragh SL, Stapelfeldt H, Filsinger F, Küpper J, Meijer G, Dimitrovski D, Martiny C, Madsen LB (2010) Photoelectron angular distributions from strong-field ionization of oriented molecules. Nat Phys 6:428

    Article  CAS  Google Scholar 

  52. Bethlem HL, Berden G, Crompvoets FM, Jongma RT, van Roij AJA, Meijer G (2000) Electrostatic trapping of ammonia molecules. Nature 406:491

    Article  CAS  Google Scholar 

  53. Kreckel H, Bruhns H, M, Glover SCO, Miller KA, Urbain X, Savin DW (2010) Experimental results for H2 formation from H− and H and implications for first star formation. Science 329:69

    Google Scholar 

  54. Dong W, Xiao C, Wang T, Dai D, Yang X, Zhang DH (2010) Transition-state spectroscopy of partial wave resonances in the F + HD. Science 327:1501

    Article  CAS  Google Scholar 

  55. Dyke TR, Howard BJ, Klemperer W. Radiofrequency and microwave spectrum of the hydrogen fluoride dimer; a nonrigid molecule. J Chem Phys 56:2442

    Google Scholar 

  56. Howard BJ, Dyke TR, Klemperer W (1984) The molecular beam spectrum and the structure of the hydrogen fluoride dimer. J Chem Phys 81:5417

    Article  CAS  Google Scholar 

  57. Thoss M, Miller WH, Stock G (2000) Semiclassical description of nonadiabatic quantum dynamics: Application to the S1 – S2 conical intersection in pyrazine. J Chem Phys 112:10282–10292

    Article  CAS  Google Scholar 

  58. Wang HB, Thoss M, Sorge KL, Gelabert R, Gimenez X, Miller WH (2001) Semiclassical description of quantum coherence effects and their quenching: A forward-backward initial value representation study. J Chem Phys 114:2562–2571

    Article  CAS  Google Scholar 

  59. Bowman JM, Carrington Jr. T, Meyer H-D (2008) Variational quantum approaches for computing vibrational energies of polyatomic molecules. Mol Phys 106:2145–2182

    Article  CAS  Google Scholar 

  60. Zhang JZH (1999) Theory and application of uantum molecular dynamics. World Scientific, Singapore

    Google Scholar 

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Author information

Authors and Affiliations

  1. Center for Free-Electron Laser Science, DESY, Notkestr. 85, 22607, Hamburg, Germany

    Oriol Vendrell

  2. Theoretische Chemie, PCI, Universität Heidelberg, INF 229, 69120, Heidelberg, Germany

    Markus Schröder & Hans-Dieter Meyer

Authors
  1. Oriol Vendrell
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  2. Markus Schröder
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  3. Hans-Dieter Meyer
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Corresponding author

Correspondence to Hans-Dieter Meyer .

Editor information

Editors and Affiliations

  1. Institut Charles GERHARDT - CNRS 5253, Université Montpellier 2, Montpellier Cedex, France

    Fabien Gatti

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Vendrell, O., Schröder, M., Meyer, HD. (2014). Vibrational Spectroscopy and Molecular Dynamics. In: Gatti, F. (eds) Molecular Quantum Dynamics. Physical Chemistry in Action. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-45290-1_5

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