# Quadrature-based, coarse-grained treatment of the coordinate representation free particle real-time evolution operator

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- Reply to Comment on: Accurate three-dimensional quantum scattering calculations for F+H2â†’HF+H. Zhang, John Z. H.; Miller, William H. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7610
The fluorine + hydrogen reaction is studied quantum mechanically. The total reaction probability seems to be in good agreement with Yu et al. (ref. 1). Some of the calculations are repeated and found to agree well with other groups.(AIP)

- Quantum dynamics of the Li+HFâ†’H+LiF reaction at ultralow temperatures. Weck, P. F.; Balakrishnan, N. // Journal of Chemical Physics;4/15/2005, Vol. 122 Issue 15, p154309
Quantum-mechanical calculations are reported for the Li+HF(v=0,1,j=0)â†’H+LiF(vâ€²,jâ€²) bimolecular scattering process at low and ultralow temperatures. Calculations have been performed for zero total angular momentum using a recent high-accuracy potential-energy surface for the...

- Properties of nearly one-electron molecules. II. Application to the Rydberg spectrum of CaF. Altunata, Serhan N.; Coy, Stephen L.; Field, Robert W. // Journal of Chemical Physics;8/22/2005, Vol. 123 Issue 8, p084319
The ab initio K matrix method described in the preceding paper (Part I) is applied to the Rydberg electronic structure of calcium monofluoride. The spectroscopic quantum defects for the 2Î£+, 2Î , 2Î”, and 2[uppercase_phi_synonym] states of CaF are computed using the effective potential...

- Vortex beams for atomic resolution dichroism. Idrobo, Juan C.; Pennycook, Stephen J. // Journal of Electron Microscopy;Oct2011, Vol. 60 Issue 5, p295
Vortex beams carrying orbital angular momentum have been produced recently with electron microscopy by interfering an incident electron beam with a grid containing dislocations. Here, we present an analytical derivation of vortex wave functions in reciprocal and real space. We outline their...

- Benchmark calculations of thermal reaction rates. I. Quantal scattering theory. Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W. // Journal of Chemical Physics;2/1/1991, Vol. 94 Issue 3, p2040
The thermal rate coefficient for the prototype reaction H+H2â†’H2+H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are...

- Two-Photon Bremsstrahlung Processes in Atoms: Polarization Effects and Analytic Results for Coulomb Potential. Krylovetskiı, A. A.; Manakov, N. L.; Marmo, S. I.; Starace, A. F. // Journal of Experimental & Theoretical Physics;Dec2002, Vol. 95 Issue 6, p1006
The partial wave analysis of two-photon freeâ€“free (bremsstrahlung) electron transition cross sections during scattering by a static potential U(r), as well as by an atom with a nonzero angular momentum, is carried out. The dipole interaction with radiation is taken into account in the...

- A classical trajectory study of inelastic scattering of NO from graphite surfaces: Rotational energy distributions. Pettersson, Jan B. C.; Nyman, Gunnar; Holmlid, Leif // Journal of Chemical Physics;12/1/1988, Vol. 89 Issue 11, p6963
The inelastic scattering of NO molecules from graphite surfaces is studied by classical trajectory methods. The experimental results from Frenkel et al. (1982), Segner et al. (1983), and HÃ¤ger and Walther (1984) are analyzed. A model using a small isolated part of the graphite surface in...

- Theoretical spinâ€“rovibronic 2A1(Î u)â€“2B1 spectrum of the H2O+, HDO+, and D2O+ cations. Brommer, Matthias; Weis, Bernhard; Follmeg, Bernd; Rosmus, Pavel; Carter, Stuart; Handy, Nicholas C.; Werner, Hans-Joachim; Knowles, Peter J. // Journal of Chemical Physics;4/1/1993, Vol. 98 Issue 7, p5222
Based on extensive ab initio multiconfiguration reference configuration interaction (MRCI) electronic structure calculations, three-dimensional potential energy functions for the A 2A1(Î u)â€“X 2B1 linear/bent Rennerâ€“Teller systems of H2O+, HDO+, and D2O+ have been generated and...

- Wave packet study of gas phase atomâ€“rigid rotor scattering. Sun, Yan; Kouri, Donald J. // Journal of Chemical Physics;9/1/1988, Vol. 89 Issue 5, p2958
The close coupling wave packet (CCWP) method has recently been extended to treat gas phase atomâ€“diatom collisions. The total angular momentum representation reduces the complexity of the coupled wave packet equations. In this paper, the theory is extended by modifying the form of the...