Quantum reactivity

The exact quantum expression for the activated rate constant was first derived by Yamamoto [6]. The resulting quantum reactive flux correlation fiinction expression is given by... 

Zhang J Z H and Miller W H 1989 Quantum reactive scattering via the S-matrix version of the Kohn variational principle—differential and integral cross sections for D + Hj —> HD + H J. Chem. Phys. 91 1528... 

Bacic Z, Kress J D, Parker G A and Pack R T 1990 Quantum reactive scattering in 3 dimensions using hyperspherical (APH) coordinates. 4. discrete variable representation (DVR) basis functions and the analysis of accurate results for F + Hg d. Chem. Phys. 92 2344... 

The pictures derived from the adiabatic approach are certainly pedagogically useful but they are not necessarily a faithful view of quantum reactive systems. Now, since the adiabatic transition state theory provides the bottom line to describe reaction rates, it is necessary to implement some caveats in order to get a quantum mechanical theory of chemical reactions. 

Bowman, J. M. Reduced dimensionality theory of quantum reactive scattering,. /.Phys. Cliem., 95 (1991), 4960-4968... 

Applied to Complex Symmetric Linear Systems in Quantum Reactive Scattering. 

Green Function Evaluation in Quantum Reactive Scattering Calculations. 

Pack, R.T. and Parker, G.A. (1987). Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. Theory. J. Ghem. 

D. Skouteris, J.F. Castillo, D.E. Manolopoulos, ABC A quantum reactive scattering program, Computer Phys. Comm. 133 (2000) 128. 

T. Takayanagi, A. Wada, Quantum reactive scattering calculations of photodetachment spectra of the FHD- anion, Chem. Phys. Lett. 348 (2001) 514. 

The first volume contained nine state-of-the-art chapters on fundamental aspects, on formalism, and on a variety of applications. The various discussions employ both stationary and time-dependent frameworks, with Hermitian and non-Hermitian Hamiltonian constructions. A variety of formal and computational results address themes from quantum and statistical mechanics to the detailed analysis of time evolution of material or photon wave packets, from the difficult problem of combining advanced many-electron methods with properties of field-free and field-induced resonances to the dynamics of molecular processes and coherence effects in strong electromagnetic fields and strong laser pulses, from portrayals of novel phase space approaches of quantum reactive scattering to aspects of recent developments related to quantum information processing. 

Schatz, G.C. (1989b). A three dimensional quantum reactive scattering study of the I + HI reaction and of the IHI- photodetachment spectrum, J. Chem. Phys. 90, 4847-4854. 

The calculations in part (b) may be of two types the determination of the nuclear energy levels for bound states of the system, i.e. the quantized vibrational and rotational levels of the system, or the study of the dynamics of the chemical changes described by the surface in terms of quantum reactive scattering or classical trajectory calculations. 

The first exact quantum calculations of integral and differential cross sections on the adiabatic state were reported in 2001 by Honvault and Laimay [15,81]. They have carried out quantum reactive scattering calculations of the title reaction on the DK PES within the Time Independent Quantum Mechanical (HQM) framework using the hyperspherical close-coupling method. 

Schatz. G. C. (1990) Quantum reactive scattering using hyperspherical coordinates Results for H- H2 and CLHCl, Chem. Phys. Lett 150, 92-8. 

Garton, D. J.. Minton, T. K., Maiti, B., Troya, D., Schatz, G.C. (2003) A crossed molecular beams study of the O( P) -I- H2 reaction comparison of excitation function with accurate quantum reactive scattering calculations, J. Chem. Phys. 118, pp. 1585-1588. 

Clary, D.C. (1994) Four-atom reaction dynamics, J. Phys. Chem. 98, 10678-10688. Pack, R.T. and Parker, G.A. (1987) Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. Theory, J. Chem. Phys. 87, 3888-3921. Truhlar, D.G., Mead, C.A. and Brandt, 5I.A. (1975) Time-Reversal Invariance, Representations for Scattering Wavcfunctions, Symmetry of the Scattering Matrix, and Differential Cross-Sections, Adv. Chem. Phys. 33, 295-344. 

Lagana, A., Pack, R.T. and Parker, G.A. (1988) Faraday Disc. Chan. Soc. 84, 409. Honvault P. and Launay, J.M. (2001) A quantum-mechanical study of the dynamics of the 0( D)-1-H2 OH J- H insertion reaction, J. Chem. Phys. 114, 1057-1059. Jaquet, R. (2001) Quantum reactive scattering the time-independent approach. lY. Jakubetz (ed.), Lecture Notes in Chemistry 77, Methods in Reaction Dynamics, Springer-Verlag, Berlin, pp. 17-126. 

Balint-Kurti, G.G., Gogtas, F., Mort, S.P., Offer, A.R., Lagana, A. and Gaiv asi, O. (1993) Comparison of Time-Dependent and Time-Independent Quantum Reactive Scattering - Li + HF LiF -h H Model Calculations, J. Chem. Phys. 99, 9567-9584. 

Bowman, J.M. (1991) Reduced dimensionality Theory of quantum reactive scattering, J. Phys. Chem,. 95, 4960-4968. 

Skoutcris D., Castillo J.F., ami Manoloponlos D.E. (2000) ABC a quantum reactive scattering program. Comput. Phys. Commun. 133. 128-135. 

Clary, D.C. (1991) Quantum reactive scattering of four-atom reactions with nonlinear geometry QH + H2 H2O + H. J. Chem. Phys. 95. 7298-7310. 

Quantum reactive scattering calculations arc based on the integration of the time-dependent Schrodinger equation... 

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