Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Forward–backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems
The semiclassical (SC) initial value representation (IVR) provides a potentially practical way for including quantum effects into classical molecular dynamics simulations. The forward–backward (F...
Next Article
Quantum Monte Carlo study of the H– impurity in small helium clusters
We report ground state energies and structural properties for small helium clusters (4He) containing a H– impurity computed by means of variational and diffusion Monte Carlo methods. Except for 4...

Energy gradients and effective density differences in electron propagator theory

J. Chem. Phys. 112, 56 (2000); doi:10.1063/1.480561

Issue Date: 1 January 2000

You are not logged in to this journal. Log in

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Efficient calculations of adiabatic electron binding energies require gradients of ground and excited potential energy surfaces. These surfaces may be inferred from reference-state total energies and vertical electron binding energies of the electron propagator. Reference-state total energies from many-body perturbation theory may be derived from electron propagator theory and gradients of these expressions are already known. The missing information for final-state optimization therefore is provided here. Gradients of electron propagator poles (ionization energies and electron affinities) with respect to nuclear positions in the second-order, 2p–h Tamm–Dancoff and nondiagonal, renormalized, second-order approximations of electron propagator theory are derived. Effective electron density difference matrices corresponding to these poles are by-products of the derivations. ©2000 American Institute of Physics.
History: Received 27 July 1999; accepted 4 October 1999
Permalink: http://link.aip.org/link/?JCPSA6/112/56/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (130 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Md
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory
  • 31.90.+s
    Electronic structure of atoms, molecules and their ions: theory Other topics in the theory of the electronic structure of atoms, molecules, and their ions (restricted to new topics in section 31)
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • 31.50.+w
    Electronic structure of atoms, molecules and their ions: theory Excited states
  • YEAR: 2000

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (31)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973).
  2. B. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973).
  3. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 26, 206 (1977).
  4. J. Simons, Theor. Chem. Adv. Persp. 3, 1 (1978).
  5. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  6. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  7. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 1997), Vol. 2, p. 1.
  8. J. V. Ortiz, in Conceptual Perspectives in Quantum Chemistry, edited by J.-L. Calais and E. Kryachko (Kluwer, Dordrecht, 1997), Vol. 3, p. 465.
  9. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
  10. J. Schirmer and G. Angonoa, J. Chem. Phys. 91, 1754 (1989).
  11. L. J. Holleboom and J. Snijders, J. Chem. Phys. 93, 5826 (1990).
  12. M. Deleuze, J. Delhalle, B. T. Pickup, and J.-L. Calais, Adv. Quantum Chem. 26, 35 (1995).
  13. M. Deleuze and B. T. Pickup, Int. J. Quantum Chem. 63, 483 (1997).
  14. J. V. Ortiz, J. Chem. Phys. 103, 5630 (1995).
  15. J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 29, 331 (1995).
  16. J. Cioslowski and J. V. Ortiz, J. Chem. Phys. 96, 8379 (1992).
  17. J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 1 (1992).
  18. E. A. Salter, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett. 141, 61 (1987).
  19. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
  20. J. V. Ortiz, J. Chem. Phys. 97, 7531 (1992).
  21. J. V. Ortiz, J. Chem. Phys. 99, 6716 (1993).
  22. J. V. Ortiz, Chem. Phys. Lett. 216, 319 (1993).
  23. J. V. Ortiz, J. Chem. Phys. 99, 6727 (1993).
  24. J. V. Ortiz, Chem. Phys. Lett. 214, 467 (1993).
  25. J. V. Ortiz, J. Chem. Phys. 108, 1008 (1998).
  26. O. Goscinski and B. Lukman, Chem. Phys. Lett. 7, 573 (1970).
  27. Y. Öhrn and G. Born, Adv. Quantum Chem. 13, 1 (1981).
  28. J. Gerratt and I. M. Mills, J. Chem. Phys. 49, 1719 (1968).
  29. R. Moccia, Chem. Phys. Lett. 5, 260 (1970).
  30. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett. 120, 151 (1985).
  31. N. C. Handy and H. F. Schaeffer III, J. Chem. Phys. 81, 5031 (1984).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics