Abstract
The role of chirality in molecular collisions, in connection to chiral discrimination, lacks a striking experimental demonstration. This is due to difficulties in setting up apparatuses allowing for a strict control of the spatial distribution and alignment of the molecules and to lack of adequate theoretical and computational approaches to design experiments, anticipate results and interpret data. Here we illustrate a theoretical approach to the description of chiral effects in collisions to search for a stereo-directional origin of chiral discrimination.
Keywords
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsReferences
Aquilanti, V., Beddoni, A., Cavalli, S., Lombardi, A., Littlejohn, R.: Collective hyperspherical coordinates for polyatomic molecules and clusters. Mol. Phys. 98(21), 1763–1770 (2000)
Aquilanti, V., Beddoni, A., Lombardi, A., Littlejohn, R.: Hyperspherical harmonics for polyatomic systems: basis set for kinematic rotations. Int. J. Quantum Chem. 89(4), 277–291 (2002)
Aquilanti, V., Lombardi, A., Littlejohn, R.: Hyperspherical harmonics for polyatomic systems: basis set for collective motions. Theoret. Chem. Acc. 111(2–6), 400–406 (2004)
Sevryuk, M.B., Lombardi, A., Aquilanti, V.: Hyperangular momenta and energy partitions in multidimensional many-particle classical mechanics: the invariance approach to cluster dynamics. Phys. Rev. A 72(3), 033201 (2005)
Lombardi, A., Palazzetti, F.: Chirality in molecular collision dynamics. J. Phys.: Condens. Matter 30(6), 063003 (2018)
Lombardi, A., Palazzetti, F., Peroncelli, L., Grossi, G., Aquilanti, V., Sevryuk, M.: Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics. Theoret. Chem. Acc. 117(5–6), 709–721 (2007)
Aquilanti, V., Lombardi, A., Yurtsever, E.: Global view of classical clusters: the hyperspherical approach to structure and dynamics. Phys. Chem. Chem. Phys. 4(20), 5040–5051 (2002)
Barron, L.D.: True and false chirality and absolute asymmetric synthesis. J. Am. Chem. Soc. 108, 5539–5542 (1986)
Barron, L.D.: True and false chirality and absolute enantioselection. Rend. Fis. Acc. Lincei 24, 179–189 (2013)
Ribó, J.M., Crusatz, J., Sagués, F., Claret, J., Rubires, R.: Chiral sign induction by vortices during the formation of mesophases in stirred solutions. Science 292, 2063–2066 (2001)
Aquilanti, V., Ascenzi, D., Cappelletti, D., Pirani, F.: Velocity dependence of collisional alignment of oxygen molecules in gaseous expansions. Nature 371, 399–402 (1994)
Aquilanti, V., Grossi, G., Lombardi, A., Maciel, G.S., Palazzetti, F.: Aligned molecular collisions and a stereodynamical mechanism for selective chirality. Rend. Fis. Acc. Lincei 22, 125–135 (2011)
Zhao, B., Guo, H.: State-to-state quantum reactive scattering in four-atom systems. WIREs Comput. Mol. Sci. 7, e1301 (2017)
Aquilanti, V., Beddoni, A., Lombardi, A., Littlejohn, R.: Hyperspherical harmonics for polyatomic systems: basis set for kinematic rotations. Int. J. Quantum Chem. 89, 277–291 (2002)
Aquilanti, V., Beddoni, A., Cavalli, S., Lombardi, A., Littlejohn, R.: Collective hyperspherical coordinates for polyatomic molecules and clusters. Mol. Phys. 98, 1763–1770 (2000)
Hase, W., et al.: J. Quantum. Chem. Program Exch. Bull. 16, 671 (1996)
Billing, G.: Comput. Phys. Rep. 1, 239–296 (1984)
Laganà, A., Crocchianti, S., Faginas Lago, N., Pacifici, L., Ferraro, G.: A nonorthogonal coordinate approach to atom-diatom parallel reactive scattering calculations. Collect. Czech. Chem. Commun. 68, 307–330 (2003)
Lago, N.F., Laganà, A., Garcia, E., Gimenez, X.: Thermal rate coefficients for the N + N2 reaction: quasiclassical, semiclassical and quantum calculations. In: Gervasi, O., et al. (eds.) ICCSA 2005. LNCS, vol. 3480, pp. 1083–1092. Springer, Heidelberg (2005). https://doi.org/10.1007/11424758_113
Faginas-Lago, N., Laganá, A.: A comparison of semiclassical IVR and exact quantum collinear atom diatom transition probabilities for mixed reactive and non reactive regimes. In: AIP Conference Proceedings, vol. 762, p. 920 (2005)
Faginas-Lago, N., Laganà, A.: On the semiclassical initial value calculation of thermal rate coefficients for the N + N\(_2\) reaction. J. Chem. Phys. 125, 114311 (2006)
Faginas-Lago, N., Costantini, A., Huarte-Larrañaga, F.: Direct calculation of the rate coefficients on the grid: exact quantum versus semiclassical results for N+ N2. Int. J. Quantum Chem. 110(2), 422–431 (2010)
Faginas, N., Huarte-Larranaga, F., Laganà, A.: Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N\(_2\). Chem. Phys. Lett. 464, 249–255 (2008)
Rampino, S., Faginas-Lago, N., Laganà, A., Huarte-Larrañaga, F.: An extension of the grid empowered molecular simulator to quantum reactive scattering. J. Comput. Chem. 33, 708–714 (2012)
De Fazio, D.: The H + HeH\(^+\)\(\rightarrow \) He + H\(_{2}^{+}\)+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants. Phys. Chem. Chem. Phys. 16, 11662–11672 (2014)
Horn, R.A., Johnson, C.R.: Matrix Analysis, 2nd edn. University Press, Cambridge (1990)
Sevryuk, M.B., Lombardi, A., Aquilanti, V.: Hyperangular momenta and energy partitions in multidimensional many-particle classical mechanics: the invariance approach to cluster dynamics. Phys. Rev. A 72, 033201 (2005)
Gatti, F., Lung, C.: Vector parametrization of the \(n\)-atom problem in quantum mechanics. I. Jacobi vectors. J. Chem. Phys. 108, 8804–8820 (1998)
Aquilanti, V., Lombardi, A., Yurtsever, E.: Global view of classical clusters: the hyperspherical approach to structure and dynamics. Phys. Chem. Chem. Phys. 4, 5040–5051 (2002)
Aquilanti, V., Lombardi, A., Sevryuk, M.B.: Phase-space invariants for aggregates of particles: hyperangular momenta and partitions of the classical kinetic energy. J. Chem. Phys. 121, 5579 (2004)
Aquilanti, V., Lombardi, A., Littlejohn, R.G.: Hyperspherical harmonics for polyatomic systems: basis set for collective motions. Theoret. Chem. Acc. 111, 400–406 (2004)
Aquilanti, V., Carmona Novillo, E., Garcia, E., Lombardi, A., Sevryuk, M.B., Yurtsever, E.: Invariant energy partitions in chemical reactions and cluster dynamics simulations. Comput. Mater. Sci. 35, 187–191 (2006)
Aquilanti, V., Lombardi, A., Sevryuk, M.B., Yurtsever, E.: Phase-space invariants as indicators of the critical behavior of nanoaggregates. Phys. Rev. Lett. 93, 113402 (2004)
Calvo, F., Gadea, X., Lombardi, A., Aquilanti, V.: Isomerization dynamics and thermodynamics of ionic argon clusters. J. Chem. Phys. 125, 114307 (2006)
Lombardi, A., Aquilanti, V., Yurtsever, E., Sevryuk, M.B.: Specific heats of clusters near a phase transition: energy partitions among internal modes. Chem. Phys. Lett. 30, 424–428 (2006)
Barreto, P.R.P., Vilela, A.F.A., Lombardi, A., Maciel, G.S., Palazzetti, F., Aquilanti, V.: The hydrogen peroxide-rare gas systems: quantum chemical calculations and hyperspherical harmonic representation of the potential energy surface for atom-floppy molecule interactions. J. Phys. Chem. A 111, 12754–12762 (2007)
Maciel, G.S., Barreto, P.R.P., Palazzetti, F., Lombardi, A., Aquilanti, V.: A quantum chemical study of h\(_2\)s\(_2\): intramolecular torsional mode and intermolecular interactions with rare gases. J. Phys. Chem. A 129, 164302 (2008)
Barreto, P.R.P., Palazzetti, F., Grossi, G., Lombardi, A., Maciel, G., Vilela, A.F.A.: Range and strength of intermolecular forces for van der Waals complexes of the type H\(_2\)X\(_n\)-Rg, with x = o, s and n = 1, 2. Int. J. Quantum Chem. 110, 777–786 (2010)
Palazzetti, F., Munusamy, E., Lombardi, A., Grossi, G., Aquilanti, V.: Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions. Int. J. Quantum Chem. 111, 318–332 (2011)
Aquilanti, V., Cavalli, S.: The quantum-mechanical Hamiltonian for tetraatomic systems in symmetric hyperspherical coordinates. J. Chem. Soc. Faraday Trans. 93, 801–809 (1997)
Barreto, P.R.P., Albernaz, A.F., Palazzetti, F.: Potential energy surfaces for van der Waals complexes of rare gases with \({\rm H}_2\)S and \({\rm H}_2{\rm S}_2\): extension to xenon interactions and hyperspherical harmonics representation. Int. J. Quantum Chem. 112, 834–847 (2012)
Lombardi, A., et al.: Spherical and hyperspherical harmonics representation of van der Waals aggregates. In: AIP Conference Proceedings, vol. 1790, p. 020005 (2016)
Aquilanti, V., Caglioti, C., Lombardi, A., Maciel, G.S., Palazzetti, F.: Screens for displaying chirality changing mechanisms of a series of peroxides and persulfides from conformational structures computed by quantum chemistry. In: Gervasi, O., et al. (eds.) ICCSA 2017. LNCS, vol. 10408, pp. 354–368. Springer, Cham (2017). https://doi.org/10.1007/978-3-319-62404-4_26
Aquilanti, V., Cavalli, S., Coletti, C., di Domenico, D., Grossi, G.: Int. Rev. Phys. Chem. 20, 673 (2001)
Varshalovich, D.A.: Quantum Theory of Angular Momentum. World Scientific, Singapore (1958)
Castro-Palacio, J.C., Velasquez Abad, L., Lombardi, A., Aquilanti, V.: Normal and hyperspherical mode analysis of NO-doped Kr crystals upon Rydberg excitation of the impurity. J. Chem. Phys. 126, 174701 (2007)
Castro Palacio, J.C., Rubayo-Soneira, J., Lombardi, A., Aquilanti, V.: Molecular dynamics simulations and hyperspherical mode analysis of NO in Kr crystals with the use of ab initio potential energy surfaces for the Kr-NO complex. Int. J. Quantum Chem. 108, 1821–1830 (2008)
Lombardi, A., Lago, N.F., Laganà, A., Pirani, F., Falcinelli, S.: A bond-bond portable approach to intermolecular interactions: simulations for N-methylacetamide and carbon dioxide dimers. In: Murgante, B., et al. (eds.) ICCSA 2012. LNCS, vol. 7333, pp. 387–400. Springer, Heidelberg (2012). https://doi.org/10.1007/978-3-642-31125-3_30
Lombardi, A., Laganà, A., Pirani, F., Palazzetti, F., Lago, N.F.: Carbon oxides in gas flows and earth and planetary atmospheres: state-to-state simulations of energy transfer and dissociation reactions. In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7972, pp. 17–31. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39643-4_2
Lago, N.F., Albertí, M., Laganà, A., Lombardi, A.: Water (H\(_2\)O)m or Benzene (C\(_6\)H\(_6\))n aggregates to solvate the K+? In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7971, pp. 1–15. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39637-3_1
Faginas-Lago, N., Albertí, M., Costantini, A., Laganá, A., Lombardi, A., Pacifici, L.: An innovative synergistic grid approach to the computational study of protein aggregation mechanisms. J. Mol. Model. 20(7), 2226 (2014)
Faginas-Lago, N., Yeni, D., Huarte, F., Alcamì, M., Martin, F.: Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics. J. Phys. Chem. A 120, 6451–6458 (2016)
Faginas-Lago, N., Lombardi, A., Albertí, M., Grossi, G.: Accurate analytic intermolecular potential for the simulation of Na+ and K\(^+\) ion hydration in liquid water. J. Mol. Liq. 204, 192–197 (2015)
Albertí, M., Faginas Lago, N.: Competitive solvation of k\(^{+}\) by C\(_6\)H\(_6\) and H\(_2\)O in the k\(^{+}\)\(-\)(C\(_6\)h\(_6\))\(_n\)\(-\)(H\(_2\)O)\(_m\) (\(n = 1-4; m = 1-6\)) aggregates. Eur. Phys. J. D 67, 73 (2013)
Albertí, M., Faginas Lago, N.: Ion size influence on the ar solvation shells of M\(^+\)-C\(_6\)F\(_6\) clusters (m = na, k, rb, cs). J. Phys. Chem. A 116, 3094–3102 (2012)
Albertí, M., Faginas Lago, N., Pirani, F.: Ar solvation shells in K\(^+\)-HFBz: from cluster rearrangement to solvation dynamics. J. Phys. Chem. A 115, 10871–10879 (2011)
Lago, N.F., Albertí, M., Laganà, A., Lombardi, A., Pacifici, L., Costantini, A.: The molecular stirrer catalytic effect in methane ice formation. In: Murgante, B., et al. (eds.) ICCSA 2014. LNCS, vol. 8579, pp. 585–600. Springer, Cham (2014). https://doi.org/10.1007/978-3-319-09144-0_40
Faginas-Lago, N., Huarte Larrañaga, F., Albertí, M.: On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions. Eur. Phys. J. D 55(1), 75 (2009)
Bartolomei, M., Pirani, F., Laganà, A., Lombardi, A.: J. Comput. Chem. 33, 1806 (2012)
Albertí, M., Faginas-Lago, N., Laganà, A., Pirani, F.: A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H\(_2\)O aggregates. Phys. Chem. Chem. Phys. 13(18), 8422–8432 (2011)
Albertí, M., Faginas-Lago, N., Pirani, F.: J. Phys. Chem. A 115(40), 10871–10879 (2011)
Albertí, M., Faginas-Lago, N.: Eur. Phys. J. D 67, 73 (2013)
Albertí, M., Faginas-Lago, N., Pirani, F.: Chem. Phys. 399, 232 (2012)
Falcinelli, S., et al.: Modeling the intermolecular interactions and characterization of the dynamics of collisional autoionization processes. In: Murgante, B., et al. (eds.) ICCSA 2013. LNCS, vol. 7971, pp. 69–83. Springer, Heidelberg (2013). https://doi.org/10.1007/978-3-642-39637-3_6
Lombardi, A., Faginas-Lago, N., Pacifici, L., Costantini, A.: Modeling of energy transfer from vibrationally excited CO\(_2\) molecules: cross sections and probabilities for kinetic modeling of atmospheres, flows, and plasmas. J. Phys. Chem. A 117(45), 11430–11440 (2013)
Lombardi, A., Pirani, F., Laganà, A., Bartolomei, M.: Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO\(_2\)-N\(_2\) collisions: selectivity control by the anisotropy of the interaction. J. Comput. Chem. 37, 1463–1475 (2016)
Pacifici, L., Verdicchio, M., Faginas-Lago, N., Lombardi, A., Costantini, A.: A high-level ab initio study of the N\(_2\) + N\(_2\) reaction channel. J. Comput. Chem. 34(31), 2668–2676 (2013)
Lombardi, A., Faginas-Lago, N., Pacifici, L., Grossi, G.: Energy transfer upon collision of selectively excited CO\(_2\) molecules: state-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows. J. Chem. Phys. 143, 034307 (2015)
Lombardi, A., Faginas-Lago, N., Pacifici, L., Costantini, A.: Modeling of energy transfer from vibrationally excited CO\(_2\) molecules: cross sections and probabilities for kinetic modeling of atmospheres, flows, and plasmas. J. Phys. Chem. A 117, 11430–11440 (2013)
Celiberto, R., et al.: Atomic and molecular data for spacecraft re-entry plasmas. Plasma Sources Sci. Technol. 25, 033004 (2016)
Musigmann, M., Busalla, A., Blum, K., Thompson, D.G.: Enantio-selective collisions between unpolarized electrons and chiral molecules. J. Phys. Chem. B 34, L79–L85 (2001)
Aquilanti, V., Grossi, G., Lombardi, A., Maciel, G.S., Palazzetti, F.: The origin of chiral discrimination: supersonic molecular beam experiments and molecular dynamics simulations of collisional mechanisms. Phys. Scr. 78, 058119 (2008)
Lombardi, A., Palazzetti, F., Maciel, G.S., Aquilanti, V., Sevryuk, M.B.: Simulation of oriented collision dynamics of simple chiral molecules. Int. J. Quantum Chem. 111, 1651–1658 (2011)
Herbst, E., DeFrees, D.J., McLean, A.D.: Ab initio determination of mode coupling in HSSH: the torsional splitting in the first excited S-S stretching state. J. Chem. Phys. 91, 5905 (1989)
Acknowledgments
The authors acknowledge financial support from MIUR PRIN 2010-2011 (contract 2010ERFKXL\(\_\)002) and from “Fondazione Cassa di Risparmio di Perugia (Codice Progetto: 2015.0331.021 Ricerca Scientifica e Tecnologica)”. They also acknowledge the Italian Ministry for Education, University and Research, MIUR, for financial supporting through SIR 2014 “Scientific Independence for young Researchers” (RBSI14U3VF). Thanks are due to the Dipartimento di Chimica, Biologia e Biotecnologie dell’Università di Perugia (FRB, Fondo per la Ricerca di Base 2017) and to the MIUR and the University of Perugia for the financial support of the AMIS project through the program “Dipartimenti di Eccellenza”. A. L. acknowledges financial support from MIUR PRIN 2015 (contract 2015F59J3R\(\_\)002). A.L. thanks the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma, for allocated computing time.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this paper
Cite this paper
Lombardi, A., Palazzetti, F., Aquilanti, V. (2019). Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11624. Springer, Cham. https://doi.org/10.1007/978-3-030-24311-1_30
Download citation
DOI: https://doi.org/10.1007/978-3-030-24311-1_30
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-24310-4
Online ISBN: 978-3-030-24311-1
eBook Packages: Computer ScienceComputer Science (R0)