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Editorial: Remembering John C. Light. II. Scientific contributions
5.P. Pechukas, J. C. Light, and C. Rankin, “Statistical theory of chemical kinetics—Application to neutral atom-molecule reactions,” J. Chem. Phys. 44, 794 (1966).
6.P. Pechukas and J. C. Light, “On the exponential form of time-displacement operators in quantum mechanics,” J. Chem. Phys. 44, 3897 (1966).
7.J. C. Light and R. B. Walker, “An R matrix approach to the solution of coupled equations for atom-molecule reactive scattering,” J. Chem. Phys. 65, 4272 (1976).
8.E. B. Stechel, R. B. Walker, and J. C. Light, “R-matrix solution of coupled equations for inelastic scattering,” J. Chem. Phys. 69, 3518 (1978).
10.R. B. Walker, E. B. Stechel, and J. C. Light, “Accurate H3 dynamics on an accurate H3 potential surface,” J. Chem. Phys. 69, 2922 (1978).
11.K. C. Kulander and J. C. Light, “Photodissociation of triatomic molecules: Application of the R-matrix propagation methods to the calculation of bound-free Franck-Condon factors,” J. Chem. Phys. 73, 4337 (1980).
13.J. C. Light, I. P. Hamilton, and J. V. Lill, “Generalized discrete variable representation in quantum mechanics,” J. Chem. Phys. 82, 1400 (1985).
14.J. V. Lill, G. A. Parker, and J. C. Light, “The discrete variable finite basis approach to quantum scattering,” J. Chem. Phys. 85, 900 (1986).
16. The FBR to DVR transformation was first introduced by D. O. Harris, G. G. Engerholm, W. D. Gwinn [J. Chem. Phys. 43, 1515 (1965)], who used it as a tool to evaluate potential energy matrix elements in the FBR. A. S. Dickinson and P. R. Certain [J. Chem. Phys. 49, 4209 (1968)] subsequently showed that this was equivalent to evaluating the matrix elements by Gaussian quadrature when the basis was composed of orthogonal polynomials. However, both of these studies were confined to one-dimensional problems, and their focus was on the calculation of the FBR matrix elements. The idea of using the DVR as the primary representation, with all of its concomitant advantages in terms of sparsity and locality for high dimensional problems, was John Light’s.
18.I. P. Hamilton and J. C. Light, “On distributed Gaussian bases for simple model multidimensional vibrational problems,” J. Chem. Phys. 84, 306 (1986).
19.Z. Bačić and J. C. Light, “Highly excited vibrational levels of ‘floppy’ triatomic molecules: A discrete variable representation—Distributed Gaussian basis approach,” J. Chem. Phys. 85, 4594 (1986).
21.J. C. Light and Z. Bačić, “Adiabatic approximation and nonadiabatic corrections in the discrete variable representation: Highly excited vibrational states of triatomic molecules,” J. Chem. Phys. 87, 4008 (1987).
22.Z. Bačić, D. Watt, and J. C. Light, “A variational localized representation calculation of the vibrational levels of the water molecule up to 27 000 cm−1,” J. Chem. Phys. 89, 947 (1988).
23.R. M. Whitnell and J. C. Light, “Efficient pointwise representations for vibrational wave functions—Eigenfunctions of H3+,” J. Chem. Phys. 90, 1774 (1989).
24.S. E. Choi and J. C. Light, “Determination of the bound and quasi-bound states of Ar-HCl van der Waals complex—Discrete variable representation method,” J. Chem. Phys. 92, 2129 (1990).
25.T. J. Park and J. C. Light, “Quantum flux operators and thermal rate constants—Collinear H + H2,” J. Chem. Phys. 88, 4897 (1988).
26.S. E. Choi and J. C. Light, “Use of the discrete variable representation in quantum dynamics by a wave packet propagation—Predissociation of NaI,” J. Chem. Phys. 90, 2593 (1989).
27.D. H. Zhang and J. C. Light, “A six dimensional quantum study for atom triatom reactions: The H + H2O → H2 + OH reaction,” J. Chem. Phys. 104, 4544 (1996).
28.D. H. Zhang and J. C. Light, “Cumulative reaction probability via transition state wave packets,” J. Chem. Phys. 104, 6184 (1996).
29.D. H. Zhang and J. C. Light, “Quantum state-to-state reaction probabilities for the H + H2O → H2 + OH reaction in six dimensions,” J. Chem. Phys. 105, 1291 (1996).
31.J. Q. Dai and J. C. Light, “Six dimensional quantum dynamics study for dissociative adsorption of H2 on Cu(111) surface,” J. Chem. Phys. 107, 1676 (1997).
32.K. Park and J. C. Light, “Microcanonical statistical study of ortho-para conversion in the reaction H3+ + H2 → (H5+)* → H3+ + H2 at very low energies,” J. Chem. Phys. 126, 044305 (2007).
33.K. Park and J. C. Light, “Nuclear spin selection rules for reactive collision systems by the spin-modification probability method,” J. Chem. Phys. 127, 224101 (2007).
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