Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
P. R. Bunker and P. Jensen (1998) Molecular Symmetry and Speetroscopy, NRC, Ottawa.
J. Cullum and R. A. Willoughby (1985) Lanezos algorithm for large symmetric eigenvalue computation, Birkhauscr, Boston
D. C. Sorensen (1992) Implicit application of polynomial filters in a k-step Arnoldi method, SIAM J. Matrix Anal. Appl. 13, pp. 357.
V. A. Mandelshtam, T. P. Grozdanov and H. S. Taylor (1995) Bound states and resonances of the hydroperoxyl radical HO2: An accurate quantum mechanical calculation using filter diagonalization, J. Chem. Phys 103, pp. 10074.
D. Neuhauser (1990) Bound state eigenfunctions from wave packets: Time → energy resolution, J. Chem. Phys. 93, pp. 2611.
D. Wang and J. M. Bowman (1994) L2 calculations of resonances and final rotational distributions for HCO → H + CO, J. Chem. Phys. 100, pp. 1021.
J.M. Hutson (1990) Intermolecular Forces and the Spectroscopy of van der Waals molecules, Annu. Rev. Phys. Chem. 41, pp. 123.
R. Schinke (1993) Photodissociation Dynamics, Cambridge University Press.
Z. Bacic and J. C. Light (1989) Theoretical Methods for Rovibrational States of Floppy Molecules, Ann. Rev. Phys. Chem. 40, pp. 469.
H. Y. Mussa and J. Tennyson (1998) Calculation of the rotation-vibration states of water up to dissociation. J. Chem. Phys. 109, pp. 10885.
J. V. Lill and G. A. Parker and J. C. Light (1986) The Discrete Variable-Finite Basis Approach to Quantum Scattering, J. Chem. Phys. 85, pp. 900.
J. C. Light and T. Carrington, Jr. (2000) Discrete variable representations and their utilization, Adv. Chem. Phys. 114, pp. 263.
Seung E. Choi and John C. Light (1992) Highly Excited Vibrational Eigenstates of Nonlinear Triatomic Molecules: Applications to H2O J. Chem. Phys. 97, pp. 7031.
R. B. Lchoucq and D. C. Sorensen and C. Yang (1996) ARPACK USERS GUIDE: Solution of Large Scale Eigenvalue Problems by Implicitly Restarted Arnoldi Methods, Center for Research on Parallel Computation, Rice University, CRPC-TR96665, Houston, TX.
Bill Poiricr and Tucker Carrington Jr. (2001) Accelerating the calculation of energy levels and wavefunctions using an efficient preconditioner with the inexact spectral transform method, J. Chem. Phys. 114, pp. 9254.
H. S. Lee and J. C. Light (2003) Molecular vibrations: Iterative solution with energy selected bases, J. Chem. Phys. 118, pp. 3458.
D. C. Sorensen (1992) Implicit application of polynomial filters in a k-step Arnoldi method, SIAM J. Matrix Anal. Appl. 13, pp. 357.
X. G. Wang and T. Carrington, Jr. (2002) New ideas for using contracted basis functions with a Lanezos eigensolver for computing vibra-tional spectra of molecules with four or more atoms, J. Chem. Phys. 117, pp. 6923.
J. Echave and D. C. Clary (1992) Potential optimized discrete variable representation, Chem. Phys. Lett 190, pp. 225.
H. Wei and T. Carrington Jr. (1992) The discrete variable representation of a Triatomic Hamiltonian, J. Chem. Phys. 97, pp. 3029.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2004 Kluwer Academic Publishers
About this paper
Cite this paper
Light, J.C., Lee, HS. (2004). Molecular Dynamics: Energy Selected Bases. In: Lagana, A., Lendvay, G. (eds) Theory of Chemical Reaction Dynamics. NATO Science Series II: Mathematics, Physics and Chemistry, vol 145. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2165-8_10
Download citation
DOI: https://doi.org/10.1007/1-4020-2165-8_10
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-2055-1
Online ISBN: 978-1-4020-2165-7
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)