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Shih I. Chu

Other affiliations: University of Kansas
Bio: Shih I. Chu is an academic researcher from University of California, Berkeley. The author has contributed to research in topics: S-matrix & Scattering. The author has an hindex of 1, co-authored 1 publications receiving 139 citations. Previous affiliations of Shih I. Chu include University of Kansas.

Papers
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TL;DR: In this paper, the S-matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations, especially useful for the nonlocal (i.e., exchange) interactions that arise in chemically reactive scattering (and also in electron-atom/molecule scattering).
Abstract: The S‐matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations. The approach is especially useful for the nonlocal (i.e., exchange) interactions that arise in chemically reactive scattering (and also in electron–atom/molecule scattering). The particular version developed in this paper has a more general structure than an earlier one by Miller and Jansen op de Haar [J. Chem. Phys. 86, 6213 (1987)], and applications to an elastic scattering problem, and also to three‐dimensional H+H2 reactive scattering, show that it is also more useful in practice.

143 citations


Cited by
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Journal ArticleDOI
TL;DR: Complex scaling enables one to associate the resonance phenomenon, as it appears in atomic, molecular, nuclear physics and in chemical reactions, with a single square integrable eigenfunction of the complex-scaled Hamiltonian, rather than with a collection of continuum eigenstates of the unscaled hermitian Hamiltonian.

838 citations

Journal ArticleDOI
TL;DR: In this article, a three dimensional potential energy surface for the F+H2→HF+H reaction has been computed using the internally contracted multireference configuration interaction (MRCI) method with complete active space self-consistent field (CASSCF) reference functions and a very large basis set.
Abstract: A three dimensional potential energy surface for the F+H2→HF+H reaction has been computed using the internally contracted multireference configuration interaction (MRCI) method with complete active space self‐consistent field (CASSCF) reference functions and a very large basis set. Calibration calculations have been performed using the triple‐zeta plus polarization basis set employed in previous nine‐electron full CI (FCI) calculations of Knowles, Stark, and Werner [Chem. Phys. Lett. 185, 555 (1991)]. While all variational MRCI wave functions yield considerably larger barrier heights than the FCI, excellent agreement with the FCI barrier height and the exothermicity was obtained when the Davidson correction was applied (MRCI+Q). The convergence of the barrier height and exothermicity, spectroscopic constants of the HF and H2 fragments, and the electron affinity of the fluorine atom with respect to the basis set has been carefully tested. Using the largest basis sets, which included 5d, 4f, 3g, and 2h func...

376 citations

Journal ArticleDOI
TL;DR: The results of the own calculations by the time-dependent quantum wave packet approach for H + D2 and F(2P3/2,2P1/2) + H2 as well as for the ion-molecule collisions of He+ H2 +, D(-) +H2, H(-) - D2, and D+ + H 2 are presented.
Abstract: It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics. Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the context of both adiabaticity and nonadiabaticity, with particular emphasis on examining the role of Coriolis coupling effect in reaction dynamics of triatomic molecular systems. We present the results of our own calculations by the time-dependent quantum wave packet approach for H + D2 and F(2P3/2,2P1/2) + H2 as well as for the ion–molecule collisions of He + H2+, D− + H2, H− + D2, and D+ + H2, after reviewing in detail other related research efforts on this issue.

298 citations

Journal ArticleDOI
TL;DR: A comprehensive survey of the quantum scattering methodology that results from applying the S-matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller [J. Phys. 50, 407 (1969)] is presented in this article.
Abstract: A comprehensive survey of the quantum scattering methodology that results from applying the S‐matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller [J. Chem. Phys. 50, 407 (1969)] is presented. Results of calculations using this approach are reported for the reaction D+H2 →HD+H. The 3‐d calculations include total angular momentum values from J=0 up to 31 in order to obtain converged integral and differential cross sections over a wide range of energy (0.4–1.35 eV total energy). Results are given for reaction probabilities for individual values of J, integral and differential cross sections for a number of energies, and state‐to‐state rate constants (i.e., a Boltzmann average over translational energy), and comparisons are made to a variety of different experimental results. A particularly interesting qualitative feature which is observed in the calculations is that the energy dependence of the differential cross section in the backward direction (θ=180°) s...

284 citations

Journal ArticleDOI
TL;DR: In this paper, a new radial basis set is devised which is both (a) ideally suited to the log derivative boundary value problem, and (b) directly amenable to a discrete representation based on Gauss-Lobatto quadrature.

178 citations