Nonreactive atom/molecule-surface scattering within the finite basis wave packet method

Computer Physics Communications

Volumn 97, Issue 3, 1996, Pages 331-344

  Lemoine, Didier ^a  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

Atom molecule surface collisions; Diffractive scattering; Finite basis representation; Pseudospectral scheme; Quantum wave packet; Rotational excitation

Indexed keywords

ATOMS; COLLIDING BEAM ACCELERATORS; COMPUTER SIMULATION; FAST FOURIER TRANSFORMS; MOLECULES; QUANTUM THEORY; SURFACES;

AZIMUTHAL COORDINATES; CHEBYCHEV PROPAGATOR; GAUSS LEGENDRE TRANSFORM; HAMILTONIAN MATRIX ELEMENTS; NONREACTIVE ATOM SURFACE SCATTERING; NONREACTIVE MOLECULE SURFACE SCATTERING; PSEUDOSPECTRAL STRATEGY; SOFTWARE PACKAGE FBWPSURF; WAVE PACKET METHOD;

COMPUTER SOFTWARE;

EID: 0030241151     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(96)00064-1     Document Type: Article

References (17)

1. G.C. Corey, J.W. Tromp and D. Lemoine, in: Numerical Grid Methods and Their Application to Schrödinger's Equation, ed. C. Cerjan (Kluwer Academic, Dordrecht, 1993) p. 1.
2. D. Lemoine, J. Chem. Phys. 101 (1994) 10526.
3. R.C. Mowrey and D.J. Kouri, Comput. Phys. Commun. 63 (1991) 100.
4. D. Lemoine and G.C. Corey, J. Chem. Phys. 92 (1990) 6175.
5. R.B. Gerber, R. Kosloff and M. Berman, Comput. Phys. Rep. 5 (1986) 59.
6. SURFWP is available directly from the author by electronic mail at e-mail address Didier.Lemoine@univ-lille1.fr.
7. D. Kosloff and R. Kosloff, J. Comput. Phys. 52 (1983) 35.
8. G.C. Corey and D. Lemoine, J. Chem. Phys. 97 (1992) 4115.
9. A.R. Edmonds, Angular Momentum in Quantum Mechanics, 2nd ed., 3rd printing (Princeton University, Princeton, 1974).
10. J.V. Lill, G.A. Parker and J.C. Light, Chem. Phys. Lett. 89 (1982) 483.
11. J.C. Light, in: Time-Dependent Quantum Molecular Dynamics, eds. J. Broeckhove and L. Lathouwers (Plenum, New York, 1992).
12. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81 (1984) 3967.
13. W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, Numerical Recipes, 2nd ed., 3rd printing (Cambridge University, Cambridge, 1994).
14. J.N. Murrel, A.T. Yinnon and R.B. Gerber, Chem. Phys. 33 (1978) 131.
15. D. Lemoine, J. Chem. Phys. 101 (1994) 4343.
16. R. Heather and H. Metiu, J. Chem. Phys. 86 (1987) 5009; M.N. Carré, D. Lemoine, S. Picaud and C. Girardet, Surf. Sci., 347 (1996) 128.
17. R. Heather and H. Metiu, J. Chem. Phys. 86 (1987) 5009; M.N. Carré, D. Lemoine, S. Picaud and C. Girardet, Surf. Sci., 347 (1996) 128.