How to cite this WIREs title:
WIREs Comput Mol Sci

Impact Factor: 16.778

State‐to‐state quantum reactive scattering in four‐atom systems

Advanced Review

Hua Guo, Bin Zhao

Published Online: Feb 09 2017

DOI: 10.1002/wcms.1301

Full article on Wiley Online Library: HTML PDF

Can't access this content? Tell your librarian.

The recent advances in quantum mechanical studies of four‐atom reactions at the state‐to‐state level are reviewed. With six internal degrees of freedom, such reactions offer richer chemistry than the much studied atom–diatom reactions, but also pose challenges to the quantum mechanical treatment of the state‐to‐state scattering process. Several approaches that are capable of providing a complete solution to the problem have recently been suggested and a brief description and comparison of these approaches are given here. In addition, recent quantum mechanical state‐to‐state results for tetratomic reactions are discussed and a simple transition‐state‐based model is shown to provide useful insights into the correlation between reactant and product quantum states during a reaction. WIREs Comput Mol Sci 2017, 7:e1301. doi: 10.1002/wcms.1301 This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

Rotational state distributions of HCl/H₂ and OH products in the Cl + H₂O → HCl + OH reaction: (a), (c), and (e); and H + H₂O → H₂ + OH reaction: (b), (d), and (f). The rotationless H₂O is initially prepared in the bending mode (010): (a) and (b), symmetric stretching mode (100): (c) and (d), and antisymmetric stretching mode (001): (e) and (f). The energy is chosen to be 0.5 eV above the zero point energy (ZPE) of the final products, i.e., E_tot = 0.915 and 1.001 eV for the two reactions, respectively, relative to the respective product asymptotic potential. Rotational state distributions of HCl/H₂ or OH are projected to the side wall by summing the rotational states of the co‐product. Reproduced from Ref with permission.

[ Normal View | Magnified View ]

Initial state‐selected (J_tot = 0) total reaction probabilities of the F + H₂O(000, ) reaction from the ground vibrational but different rotational states of H₂O: 0₀₀ (black), 1₀₁ (red), and 4₀₄ (green). Reproduced from Ref with permission.

[ Normal View | Magnified View ]

Calculated integral cross sections for the H/F + H₂O → H₂/HF + OH reactions with H₂O in vibrationally ground and excited states labeled by the vibrational quantum numbers (v_sv_bv_a) for the symmetric stretching, bending, and antisymmetric stretching modes. Modified from Ref with permission.

[ Normal View | Magnified View ]

Sudden vector projection values calculated by the projections of reactant and product normal mode vectors onto the reaction coordinate at the transition state for the prototypical X + H₂O → HX + OH reactions: (a) X = H, (b) X = Cl, and (c) X = F.

[ Normal View | Magnified View ]

Jacobi coordinate systems for the AB + CD (R, r₁, r₂, θ₁, θ₂, ϕ), the A + BCD , and the B + ACD arrangements, respectively.

[ Normal View | Magnified View ]

Three‐dimensional polar plots of differential cross sections (DCSs) for the D₂ + OH(v) → D + DOH(v_ODv_bv_OH) reaction with the OH reactant in the v = 0 (a) and v = 1 (b) vibrational states at the collision energies of E_c = 0.25 eV. The 3D DCSs show the product angular distributions with respect to the incoming direction of the OH reactant, i.e., the forward direction of DOH product corresponds to 0° while backward direction to 180°. The radius of the plot represents the product translational energy and arcs with shorter radius correspond to product states with higher internal energies and vice versa. Reproduced from Ref with permission.

[ Normal View | Magnified View ]

Final H₂O vibrational state resolved and rotational states summed state‐to‐state reaction probabilities for the reaction H₂(v = 0, j = 0) + OH(v = 0,1, j =0) → H + H₂O(v_sv_bv_a) as a function of total energy: (a) the ground and (b) first excited OH reactant. The rotational states of each H₂O vibrational states are summed over. Reproduced from Ref with permission.

[ Normal View | Magnified View ]

References

Levine, RD. Molecular Reaction Dynamics. Cambridge: Cambridge University Press; 2005.
Lee, YT. Molecular beam studies of elementary chemical reactions. Science 1987, 236:793–798.
Zare, RN. Laser control of chemical reactions. Science 1998, 279:1875–1879.
Liu, K. Crossed‐beam studies of neutral reactions: state‐specific differential cross sections. Annu Rev Phys Chem 2001, 52:139–164.
Brouard, M, O`Keeffe, P, Vallance, C. Product state resolved dynamics of elementary reactions. J Phys Chem A 2002, 106:3629–3641.
Balucani, N, Capozza, G, Leonori, F, Segoloni, E, Casavecchia, P. Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions. Int Rev Phys Chem 2006, 25:109–163.
Yang, X. State‐to‐state dynamics of elementary bimolecular reactions. Annu Rev Phys Chem 2007, 58:433–459.
Liu, K. Product pair correlation in bimolecular reactions. Phys Chem Chem Phys 2007, 9:17–30.
Liu, K. Vibrational control of bimolecular reactcions with methane with mode‐, bond‐, and stereo‐selectivity. Annu Rev Phys Chem 2016, 67:91–111.
Schatz, GC. Quantum effects in gas phase bimolecular chemical reactions. Annu Rev Phys Chem 1988, 39:317–340.
Crim, FF. Vibrational state control of bimolecular reactions: discovering and directing the chemistry. Acc Chem Res 1999, 32:877–884.
Crim, FF. Chemical dynamics of vibrationally excited molecules: controlling reactions in gases and on surfaces. Proc Natl Acad Sci U S A 2008, 105:12654–12661.
Guo, H, Liu, K. Control of chemical reactivity by transition state and beyond. Chem Sci 2016, 7:3992–4003.
Fernandez‐Alonso, F, Zare, RN. Scattering resonances in the simplest chemical reactions. Annu Rev Phys Chem 2002, 53:67–99.
Skodje, RT, Yang, X. The observation of quantum bottleneck states. Int Rev Phys Chem 2004, 23:253.
Liu, K. Quantum dynamical resonances in chemical reactions: from A + BC to polyatomic systems. Adv Chem Phys 2012, 149:1–46.
Guo, H. Dynamical resonances in chemical reactions. Natl Sci Rev 2015, 2:252–253.
Kendrick, BK. Geometric phase effects in chemical reaction dynamics and molecular spectra. J Phys Chem A 2003, 107:6739–6756.
Jasper, AW, Nangia, S, Zhu, C, Truhlar, DG. Non‐Born−Oppenheimer molecular dynamics. Acc Chem Res 2006, 39:101–108.
Chu, T‐S, Zhang, Y, Han, K‐L. The time‐dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions Int. Rev Phys Chem 2006, 25:201.
Zhang, JZH. Theory and Application of Quantum Molecular Dynamics. Singapore: World Scientific; 1999.
Balint‐Kurti, GG, Palov, AP. Theory of Molecular Collisions. Cambridge: Royal Society of Chemistry; 2015.
Kuppermann, A. Hyperspherical coordinates in reactive scattering theory. In: Tsipis, CA, Popov, VS, Herschbach, DR, Avery, JS, eds. New Methods in Quantum Theory, vol. 8. Dordrecht: Kluwer Academic; 1996, 501–532.
Honvault, P, Launay, J‐M. Quantum dynamics of insertion reactions. In: Lagana, A, Lendvay, G, eds. Theory of Chemical Reaction Dynamics. Dordrecht: Kluwer; 2004, 187.
Hu, W, Schatz, GC. Theories of reactive scattering. J Chem Phys 2006, 125:132301.
Skouteris, D, Castillo, JF, Manolopoulos, DE. ABC: the CCP6 quantum reactive scattering program. Comput Phys Commun 2000, 133:128.
Kosloff, R. Propagation methods for quantum molecular dynamics. Annu Rev Phys Chem 1994, 45:145.
Light, JC, Carrington, T Jr. Discrete‐variable representations and their utilization. Adv Chem Phys 2000, 114:263–310.
Zhang, DH, Zhang, JZH. Time‐dependent quantum dynamics for gas‐phase and gas‐surface reactions. In: Wyatt, RE, Zhang, JZH, eds. Dynamics of Molecules and Chemical Reactions. New York: Marcel Dekker; 1996, 231–276.
Zhang, JZH, Dai, J, Zhu, W. Development of accurate quantum dynamical methods for tetraatomic reactions. J Phys Chem A 1997, 101:2746–2754.
Balakrishnan, N, Kalyanaraman, C, Sathyamurthy, N. Time‐dependent quantum mechanical approach to reactive scattering and related processes. Phys Rep 1997, 280:79–144.
Althorpe, SC, Clary, DC. Quantum scattering calculations on chemical reactions. Annu Rev Phys Chem 2003, 54:493–529.
Goldfield, EM, Gray, SK. Quantum dynamics of chemical reactions. Adv Chem Phys 2007, 136:1–37.
Balint‐Kurti, GG. Time‐dependent and time‐independent wavepacket approaches to reactive scattering and photodissociation dynamics. Int Rev Phys Chem 2008, 27:507–539.
Guo, H. Quantum dynamics of complex‐forming bimolecular reactions. Int Rev Phys Chem 2012, 31:1–68.
Nyman, G, Yu, H‐G. Quantum approaches to polyatomic reaction dynamics. Int Rev Phys Chem 2013, 32:39–95.
Zhang, DH, Guo, H. Recent advances in quantum dynamics of bimolecular reactions. Annu Rev Phys Chem 2016, 67:135–158.
Meyer, H‐D, Manthe, U, Cederbaum, LS. The multi‐configuration time‐dependent Hartree approach. Chem Phys Lett 1990, 165:73–78.
Manthe, U, Meyer, H‐D, Cederbaum, LS. Multiconfiguration time‐dependent Hartree study of complex dynamics: photodissociation of NO2. J Chem Phys 1992, 97:9062.
Worth, GA, Meyer, HD, Köppel, H, Cederbaum, LS, Burghardt, I. Using the MCTDH wavepacket propagation method to describe multimode non‐adiabatic dynamics. Int Rev Phys Chem 2008, 27:569–606.
Meyer, H‐D. Studying molecular quantum dynamics with the multiconfiguration time‐dependent Hartree method. Wiley Interdiscip Rev Comput Mol Sci 2012, 2:351–374.
Xiao, C, Xu, X, Liu, S, Wang, T, Dong, W, Yang, T, Sun, Z, Dai, D, Xu, X, Zhang, DH, et al. Experimental and theoretical differential cross sections for a four‐atom reaction: HD + OH → H₂O + D. Science 2011, 333:440–442.
Liu, S, Xiao, C, Wang, T, Chen, J, Yang, T, Xu, X, Zhang, DH, Yang, X. The dynamics of the D₂ + OH → HOD + D reaction: a combined theoretical and experimental study. Faraday Discuss 2012, 157:101–111.
Liu, S, Xu, X, Zhang, DH. Time‐dependent wave packet theory for state‐to‐state differential cross sections of four‐atom reactions in full dimensions: application to the HD + OH → H₂O + D reaction. J Chem Phys 2012, 136:144302.
Liu, S, Zhang, DH. A local mode picture for H atom reaction with vibrationally excited H₂O: a full dimensional state‐to‐state quantum dynamics investigation. Chem Sci 2016, 7:261–265.
Zhao, B, Sun, Z, Guo, H. State‐to‐state differential cross sections for D₂ + OH → D + DOH reaction: influence of vibrational excitation of OH reactant. J Chem Phys 2016, 145:134308.
Zhao, Z, Liu, S, Zhang, DH. State‐to‐state differential cross sections for a four‐atom reaction: H₂ + OH → H₂O + H in full dimensions. J Chem Phys 2016, 145:134301.
Zhao, B, Sun, Z, Guo, H. A reactant‐coordinate‐based approach to state‐to‐state differential cross sections for tetratomic reactions. J Chem Phys 2016, 145:184106.
Hollebeek, T, Ho, T‐S, Rabitz, H. Constructing multidimensional molecular potential energy surfaces from ab initio data. Annu Rev Phys Chem 1999, 50:537–570.
Collins, MA. Molecular potential‐energy surfaces for chemical reaction dynamics. Theor Chem Acc 2002, 108:313–324.
Bowman, JM, Czakó, G, Fu, B. High‐dimensional ab initio potential energy surfaces for reaction dynamics calculations. Phys Chem Chem Phys 2011, 13:8094–8111.
Raff, LM, Komanduri, R, Hagan, M, Bukkapatnam, STS. Neural Networks in Chemical Reaction Dynamics. Oxford: Oxford University Press; 2012.
Manzhos, S, Dawes, R, Carrington, T. Neural network‐based approaches for building high dimensional and quantum dynamics‐friendly potential energy surfaces. Int J Quantum Chem 2015, 115:1012–1020.
Jiang, B, Li, J, Guo, H. Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial‐neural network approach. Int Rev Phys Chem 2016, 35:479–506.
McGuire, P, Kouri, DJ. Quantum mechanical close coupling approach to molecular collisions jz‐conserving coupled states approximation. J Chem Phys 1974, 60:2488–2499.
Pack, RT. Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations. J Chem Phys 1974, 60:633–639.
Kosloff, R. Time‐dependent quantum‐mechanical methods for molecular dynamics. J Phys Chem 1988, 92:2087.
Huang, Y, Zhu, W, Kouri, DJ, Hoffman, DK. Analytical continuation of the polynomial representation of the full, interacting time‐independent Green function. Chem Phys Lett 1993, 214:451.
Mandelshtam, VA, Taylor, HS. A simple recursion polynomial expansion of the Green`s function with absorbing boundary conditions. Application to the reactive scattering. J Chem Phys 1995, 103:2903–2907.
Chen, R, Guo, H. Evolution of quantum system in order domain of Chebychev operator. J Chem Phys 1996, 105:3569–3578.
Gray, SK, Balint‐Kurti, GG. Quantum dynamics with real wavepackets, including application to three‐dimensional (J = 0) D + H₂ → HD + H reactive scattering. J Chem Phys 1998, 108:950–962.
Guo, H. Recursive solutions to large eigenproblems in molecular spectroscopy and reaction dynamics. Rev Comput Chem 2007, 25:285–347.
Sun, Z, Lee, S‐Y, Guo, H, Zhang, DH. Comparison of second‐order split operator and Chebyshev propagator in wave packet based state‐to‐state reactive scattering calculations. J Chem Phys 2009, 130:174102.
Cvitaš, MT, Althorpe, SC. A Chebyshev method for state‐to‐state reactive scattering using reactant‐product decoupling: OH + H₂ → H₂O + H. J Chem Phys 2013, 139:064307.
Lin, SY, Guo, H. Quantum state‐to‐state cross sections for atom‐diatom reactions: a Chebyshev real wave packet approach. Phys Rev A 2006, 74:022703.
Hankel, M, Smith, SC, Allan, RJ, Gray, SK, Balint‐Kurti, GG. State‐to‐state reactive differential cross sections for the H + H₂ → H₂ + H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE. J Chem Phys 2006, 125:164303.
Yuan, K, Cheng, Y, Liu, X, Harich, S, Yang, X, Zhang, DH. Experimental and quantum dynamical study on an asymmetric insertion reaction: state‐to‐state dynamics of O(¹D) + HD(¹∑⁺_g, v′ = 0,j′ = 0) → OH(²Π,v″,j″) + D(²S). Phys Rev Lett 2006, 96:103202.
Zhang, DH, Light, JC. Quantum state‐to‐state reaction probabilities for the H + H₂O → H₂ + OH reaction in six dimensions. J Chem Phys 1996, 105:1291–1294.
Zhu, W, Dai, J, Zhang, JZH, Zhang, DH. State‐to‐state time‐dependent quantum calculation for reaction H₂ + OH → H + H₂O in six dimensions. J Chem Phys 1996, 105:4881–4884.
Zhang, DH, Xie, D, Yang, M. State‐to‐state integral cross‐section for the H + H₂O → H₂ + OH abstraction reaction. Phys Rev Lett 2002, 89:283203.
Zhang, DH. State‐to‐state quantum reactive scattering for four‐atom chemical reactions: differential cross section for the H + H₂O → H₂ + OH abstraction reaction. J Chem Phys 2006, 125:133102.
Dai, J, Zhang, JZH. Time‐dependent wave packet approach to state‐to‐state reactive scattering and application to H + O₂ reaction. J Phys Chem 1996, 100:6898.
Gómez‐Carrasco, S, Roncero, O. Coordinate transformation methods to calculate state‐to‐state reaction probabilities with wave packet treatments. J Chem Phys 2006, 125:054102.
Sun, Z, Lin, X, Lee, S‐Y, Zhang, DH. A reactant‐coordinate‐based time‐dependent wave packet method for triatomic state‐to‐state reaction dynamics: application to the H + O₂ reaction. J Phys Chem A 2009, 113:4145–4154.
Sun, Z, Guo, H, Zhang, DH. Extraction of state‐to‐state reactive scattering attributes from wave packet in reactant Jacobi coordinates. J Chem Phys 2010, 132:084112.
Mowrey, RC. Reactive scattering using efficient time‐dependent quantum mechanical wave packet methods on an L‐shaped grid. J Chem Phys 1991, 94:7098–7105.
Zhang, DH, Zhang, JZH. Accurate quantum calculations for the benchmark reaction H₂ + OH → H₂O + H in five‐dimensional space: reaction probability for J = 0. J Chem Phys 1993, 99:5615–5618.
Zhao, B, Sun, Z, Guo, H. A reactant‐coordinate‐based wave packet method for full‐dimensional state‐to‐state quantum dynamics of tetra‐atomic reactions: application to both the abstraction and exchange channels in the H + H₂O reaction. J Chem Phys 2016, 144:064104.
Zhao, B, Sun, Z, Guo, H. State‐to‐state mode selectivity in the HD + OH reaction: perspectives from two product channels. J Chem Phys 2016, 144:214303.
Peng, T, Zhang, JZH. A reactant‐product decoupling method for state‐to‐state reative scattering. J Chem Phys 1996, 105:6072–6074.
Althorpe, SC, Kouri, DJ, Hoffman, DK. A Chebyshev method for calculating state‐to‐state reaction probabilities from the time‐independent wavepacket reactant‐product decoupling equations. J Chem Phys 1997, 106:7629.
Althorpe, SC, Kouri, DJ, Hoffman, DK. Further partitioning of the reactant‐product decoupling equations of state‐to‐state reactive scattering and their solution by the time‐independent wave‐packet method. J Chem Phys 1997, 107:7816.
Althorpe, SC. Quantum wavepacket method for state‐to‐state reactive cross‐sections. J Chem Phys 2001, 114:1601–1616.
Cvitaš, MT, Althorpe, SC. State‐to‐state reactive scattering using reactant‐product decoupling. Phys Scr 2009, 80:048115.
Cvitaš, MT, Althorpe, SC. Quantum wave packet method for state‐to‐state reactive scattering calculations on AB + CD → ABC + D reactions. J Phys Chem A 2009, 113:4557.
Cvitaš, MT, Althorpe, SC. State‐to‐state reactive scattering in six dimensions using reactant–product decoupling: OH + H₂ → H₂O + H (J = 0). J Chem Phys 2011, 134:024309.
Liu, S, Xu, X, Zhang, DH. Communication: state‐to‐state quantum dynamics study of the OH + CO → H + CO₂ reaction in full dimensions (J = 0). J Chem Phys 2011, 135:141108.
Liu, S, Chen, J, Fu, B, Zhang, DH. State‐to‐state quantum versus classical dynamics study of the OH + CO → H + CO₂ reaction in full dimensions (J = 0): checking the validity of the quasi‐classical trajectory method. Theor Chem Acc 2014, 133:1558.
Liu, S, Chen, J, Zhang, Z, Zhang, DH. Communication: a six‐dimensional state‐to‐state quantum dynamics study of the H + CH₄ → H₂ + CH₃ reaction (J = 0). J Chem Phys 2013, 138:011101.
Miller, WH. Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants. J Chem Phys 1974, 61:1823–1834.
Miller, WH, Schwartz, SD, Tromp, JW. Quantum mechanical rate constants for bimolecular reactions. J Chem Phys 1983, 79:4889–4899.
Miller, WH. “Direct” and “correct” calculation of canonical and microcanonical rate constants for chemical reactions. J Phys Chem A 1998, 102:793–806.
Welsch, R, Huarte‐Larrañaga, F, Manthe, U. State‐to‐state reaction probabilities within the quantum transition state framework. J Chem Phys 2012, 136:064117.
Manthe, U, Welsch, R. Correlation functions for fully or partially state‐resolved reactive scattering calculations. J Chem Phys 2014, 140:244113.
Zhao, B, Sun, Z, Guo, H. Calculation of state‐to‐state differential and integral cross sections for atom‐diatom reactions with transition‐state wave packets. J Chem Phys 2014, 140:234110.
Zhao, B, Sun, Z, Guo, H. Calculation of the state‐to‐state S‐matrix for tetra‐atomic reactions with transition‐state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD. J Chem Phys 2014, 141:154112.
Zhao, B, Guo, H. Modulations of transition‐state control of state‐to‐state dynamics in the F + H₂O → HF + OH reaction. J Phys Chem Lett 2015, 6:676–680.
Zhao, B, Sun, Z, Guo, H. Communication: state‐to‐state dynamics of the Cl + H₂O → HCl + OH reaction: energy flow into reaction coordinate and transition‐state control of product energy disposal. J Chem Phys 2015, 142:241101.
Zhao, B, Sun, Z, Guo, H. State‐to‐state mode specificity: energy sequestration and flow gated by transition state. J Am Chem Soc 2015, 137:15964–15970.
Welsch, R, Manthe, U. Loss of memory in H + CH₄ → H₂ + CH₃ state‐to‐state reactive scattering. J Phys Chem Lett 2015, 6:338–342.
Welsch, R, Manthe, U. Thermal flux based analysis of state‐to‐state reaction probabilities. Mol Phys 2012, 110:703–715.
Welsch, R, Manthe, U. Communication: ro‐vibrational control of chemical reactivity in H + CH₄ → H₂ + CH₃ : full‐dimensional quantum dynamics calculations and a sudden model. J Chem Phys 2014, 141:051102.
Jiang, B, Guo, H. Relative efficacy of vibrational vs. translational excitation in promoting atom‐diatom reactivity: rigorous examination of Polanyi`s rules and proposition of sudden vector projection (SVP) model. J Chem Phys 2013, 138:234104.
Jiang, B, Guo, H. Control of mode/bond selectivity and product energy disposal by the transition state: the X + H₂O (X = H, F, O(³P), and Cl) reactions. J Am Chem Soc 2013, 135:15251–15256.
Polanyi, JC. Some concepts in reaction dynamics. Science 1987, 236:680–690.
Jiang, B, Guo, H. Mode specificity, bond selectivity, and product energy disposal in X + CH₄/CHD₃ (X = H, F, O(³P), Cl, and OH) hydrogen abstraction reactions: perspective from sudden vector projection model. J Chin Chem Soc 2014, 61:847–859.
Guo, H, Jiang, B. The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple. Acc Chem Res 2014, 47:3679–3685.
Jiang, B, Yang, M, Xie, D, Guo, H. Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity. Chem Soc Rev 2016, 45:3621–3640.
Li, J, Jiang, B, Song, H, Ma, J, Zhao, B, Dawes, R, Guo, H. From ab initio potential energy surfaces to state‐resolved reactivities: the X + H₂O ↔ HX + OH (X = F, Cl, and O(³P)) reactions. J Phys Chem A 2015, 119:4667–4687.
Schatz, GC, Colton, MC, Grant, JL. A quasiclassical trajectory study of the state‐to‐state dynamics of H + H₂O → OH + H₂. J Phys Chem 1984, 88:2971–2977.
Sinha, A, Hsiao, MC, Crim, FF. Controlling bimolecular reactions: mode and bond selected reaction of water with hydrogen atoms. J Chem Phys 1991, 94:4928–4935.
Sinha, A, Thoemke, JD, Crim, FF. Controlling bimolecular reactions: mode and bond selected reaction of water with translationally energetic chlorine atoms. J Chem Phys 1992, 96:372–376.
Bronikowski, MJ, Simpson, WR, Zare, RN. Comparison of reagent stretch vs bend excitation in the H + D₂O reaction: an example of mode selective chemistry. J Phys Chem 1993, 97:2204–2208.
Wang, D, Bowman, JM. Quantum calculations of mode specificity in reactions of H with HOD and H₂O. J Chem Phys 1993, 98:6235–6247.
Zhang, DH, Collins, MA, Lee, S‐Y. First‐principles theory for the H + H₂O, D₂O reactions. Science 2000, 290:961–963.
Fu, B, Zhang, DH. Mode specificity in the H + H₂O → H₂ + OH reaction: a full‐dimensional quantum dynamics study. J Chem Phys 2013, 138:184308.
Song, H, Guo, H. Vibrational and rotational mode specificity in the Cl + H₂O → HCl + OH reaction: a quantum dynamical study. J Phys Chem A 2015, 119:6188–6194.
Li, J, Jiang, B, Guo, H. Reactant vibrational excitations are more effective than translational energy in promoting an early‐barrier reaction F + H₂O → HF + OH. J Am Chem Soc 2013, 135:982–985.
Jiang, B, Li, J, Guo, H. Effects of reactant rotational excitation on reactivity: perspectives from the sudden limit. J Chem Phys 2014, 140:034112.
Li, J, Guo, H. Quasi‐classical trajectory study of the F + H₂O → HF + OH reaction: influence of barrier height, reactant rotational excitation, and isotopic substitution. Chin J Chem Phys 2013, 26:627–634.
Jiang, B, Xie, D, Guo, H. Calculation of multiple initial state selected reaction probabilities from Chebyshev correlation functions. Influence of reactant rotational and vibrational excitation on reaction H + H₂O → OH + H₂. J Chem Phys 2011, 135:084112.
Zhang, W, Kawamata, H, Liu, K. CH stretching excitation in the early barrier F + CHD₃ reaction inhibits CH bond cleavage. Science 2009, 325:303–306.
Thoemke, JD, Pfeiffer, JM, Metz, RB, Crim, FF. Mode‐selective and bond‐selective reactions of chlorine atoms with highly vibrationally excited H₂O and HOD. J Phys Chem 1995, 99:13748–13754.
Xie, C, Jiang, B, Yang, M, Guo, H. State‐to‐state mode specificity in F + CHD₃ → HF/DF + CD₃/CHD₂ reaction. J Phys Chem A 2016, 120:6521–6528.
Clary, DC. Quantum reactive scattering of four‐atom reactions with nonlinear geometry: OH + H₂ → H₂O + H. J Chem Phys 1991, 95:7298–7310.
Zhang, DH, Zhang, JZH. Accurate quantum calculations for H₂ + OH → H₂O + H: reaction probabilities, cross sections and rate constants. J Chem Phys 1994, 100:2697–2706.
Manthe, U, Seideman, T, Miller, WH. Quantum mechanical calculations of the rate constant for the H₂ + OH‐ %3E H + H₂O reaction: full‐dimensional results and comparison to reduced dimensionality models. J Chem Phys 1994, 101:4759.
Welsch, R, Manthe, U. The role of the transition state in polyatomic reactions: initial state‐selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction. J Chem Phys 2014, 141:174313.
Gustafsson, M, Skodje, RT. The state‐to‐state‐to‐state model for direct chemical reactions: application to D + H₂ → HD + H. J Chem Phys 2006, 124:144311.
Bowman, JM. Reduced dimensionality theory of quantum reactive scattering. J Phys Chem 1991, 95:4960–4968.
Palma, J, Clary, DC. A quantum model Hamiltonian to treat reactions of the type X + YCZ₃ → XY + CZ₃: application to O(³P) + CH₄ → OH + CH₃. J Chem Phys 2000, 112:1859–1867.
Manthe, U, Ellerbrock, R. S‐matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. J Chem Phys 2016, 144:204119.

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts