Resonance lifetimes from complex densities

Journal of Physical Chemistry Letters

Volumn 1, Issue 1, 2010, Pages 407-411

  Whitenack, Daniel L ^a   Wasserman, Adam ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

AB INITIO CALCULATIONS; COORDINATE SCALING; GENERAL THEORY; GROUND-STATE DENSITY; GROUND-STATE ENERGIES; METASTABLE ANIONS; QUANTUM-CHEMICAL METHODS;

GROUND STATE; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; QUANTUM THEORY;

RESONANCE;

EID: 77149149121     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz9001778     Document Type: Article

References (36)

1. Palmer, R. E.; Rous, P. J. Resonances in Electron Scattering by Molecules on Surfaces. Rev. Mod. Phys. 1992, 64, 383-440.
2. Simons, J. Molecular Anions. J. Phys. Chem. A 2008, 112, 6401-6511.
3. Nesbet, R. K. Bound-Free Correlation in Electron Scattering by Atoms and Molecules. Phys. Rev. A 2000, 62, 040701.
4. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
5. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
6. Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F.; Nandi, S.; Elliso, G. B. Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations. Chem. Rev. 2002, 102, 231-282.
7. Puiatti, M.; Vera, D. M. A.; Pierini, A. B. Species with Negative Electron Affinity and Standard Dft Methods. Finding the Valence Anions. Phys. Chem. Chem. Phys. 2008, 10, 1394-1399.
8. Runge, E.; Gross, E. K. U. Density-Functional Theory for Time-Dependent Systems. Phys. Rev. Lett. 1984, 52, 997-1000.
9. Krueger, A. J.; Maitra, N. T. Autoionizing Resonances in Time-Dependent Density Functional Theory. Phys. Chem. Chem. Phys. 2009, 11, 4655-4663.
10. Wasserman, A.; Moiseyev, N. Hohenberg-Kohn Theorem for the Lowest-Energy Resonance of Unbound Systems. Phys. Rev. Lett. 2007, 98, 093003.
11. Moiseyev, N.; Certain, P. R.; Weinhold, F. Resonance Properties of Complex-Rotated Hamiltonians. Mol. Phys. 1978, 36, 1613-1630.
12. Reinhardt, W. P. Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics. Annu. Rev. Phys. Chem. 1982, 33, 223-255.
13. Simon, B. Resonances in n-Body Quantum Systems with Dilatation Analytic Potentials and the Foundations of Time-Dependent Perturbation Theory. Ann. Math. 1973, 97, 247-274.
14. Balslev, E.; Combes, J. M. Spectral Properties of Many-Body Schrodinger Operators with Dilatation-Analytic Interactions. Commun. Math. Phys. 1971, 22, 280-294.
15. Ho, Y. K. The Method of Complex Coordinate Rotation and Its Applications to Atomic Collision Processes. Phys. Rep. 1983, 99,1-68.
16. Hein, S.; Koch, W. Acoustic Resonances and Trapped Modes in Pipes and Tunnels. J. Fluid. Mech. 2008, 605, 401-428.
17. Deych, L. I.; Ponomarev, I. V. Complex Scaling Approach for the Quantum Confined Stark Effect in Quantum Wells. Phys. Rev. B 2005, 71, 035342.
18. McCurdy, C. W. Complex-Coordinate Calculation of Matrix Elements of the Resolvent of the Born-Oppenheimer Hamiltonian. Phys. Rev. A 1980, 21, 464-470.
19. Junker, B. R. Recent Computational Developments in the Use of Complex Scaling in Resonance Phenomena. Adv. At. Mol. Phys. 1982, 18, 207-263.
20. Donnelly, R. A.; Simons, J. Complex Coordinate Rotation of the Electron Propagator. J. Chem. Phys. 1980, 73, 2858-2866.
21. Nielsen, E. S.; Simons, J. Coordinate Rotated TDHF Excitation Energies Li-1 S f 1P. Int. J. Quantum Chem. 1982, XXII, 275-288.
22. Nordlander, P.; Tully, J. C. Energy Shifts and Broadening of Atomic Levels near Metal Surfaces. Phys. Rev. B 1990, 42, 5564-5578.
23. Nordlander, P.; Tully, J. C. Lifetimes of Excited Atoms near Metal Surfaces. Surf. Sci. 1989, 211, 207-217.
24. Nordlander, P.; Tully, J. C. Energy Shifts and Broadening of Excited Hydrogen-Atom Levels in the Vicinity of a Metal Surface. Phys. Rev. Lett. 1988, 61, 990-993.
25. Telnov, D. A.; Chu, S. I. Multiphoton above-Threshold Detachment of Li-: Exterior-Complex-Scaling; Generalized-Pseudospectral Method for Calculations of Complex-Quasienergy Resonances in Floquet Formulation of Time-Dependent Density-Functional Theory. Phys. Rev. A 2002, 66, 043417.
26. Moiseyev, N. Quantum Theory of Resonances: Calculating Energies, Widths and Cross-Sections by Complex Scaling. Phys. Rep. 1998, 302, 211-293.
27. Aguilar, J.; Combes, J. M. AClass of Analytic Perturbations for One-Body Schrodinger Hamiltonians. Commun. Math. Phys. 1971,22,269-279.
28. Moiseyev, N.; Corcoran, C. Autoionizing States of H2 and H-using the Complex-Scaling Method. Phys. Rev. A 1979, 20, 814-817.
29. Honigmann, M.; Hirsch, G.; Buenker, R. J.; Petsalakis, I. D.; Theodorakopoulos, G. Complex Coordinate Calculations on Autoionizing States of HeH and H2. Chem. Phys. Lett. 1999, 305,465-473.
30. Ernzerhof, M. Density Functional Theory of Complex Transition Densities. J. Chem. Phys. 2006, 125, 124104.
31. von Weizsacker, C. F. OhneZusammenfassung. Z. Phys. 1935, 96,431-458.
32. Doolen, G. D. Complex Scaling: An Analytic Model and Some New Results for e+ H Resonances. Int. J. Quantum Chem. 1978,14,523-528.
33. Buchleitner, A.; Gremaud, B.; Delande, D. Wavefunctions of atomic resonances. J. Phys. B: At. Mol. Phys. 1994, 27, 2663-2679.
34. Taylor, J. R. Scattering Theory; Dover Publications, Inc.: New York, 1972.
35. Marston, C. C.; Balint-Kurti, G. G. The Fourier Grid Hamiltonian Method for Bound State Eigenvalues and Eigenfunctions. J. Chem. Phys. 1989, 91, 3571-3576.
36. Chu, S. The Complex-Scaling Fourier-Grid Hamiltonian Method for Resonance State Problems. Chem. Phys. Lett. 1990, 167,155-157.