A method to reduce the size of the vibronic basis employed in the simulation of spectra using the multimode vibronic coupling approximation

Journal of Chemical Physics

Volumn 128, Issue 4, 2008, Pages

  Schuurman, Michael S ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; GEOMETRY; POLYNOMIALS; SPECTRUM ANALYSIS;

EQUILIBRIUM GEOMETRY; PRECURSOR STATES; VIBRONIC BASIS; VIBRONIC SPECTRA;

ELECTRONIC STATES;

EID: 38849147149     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2826380     Document Type: Article

References (28)

1. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470142813.ch2 57, 59 (1984).
2. H. Köppel, W. Domcke, and L. S. Cederbaum, in Conical Intersections, edited by, W. Domcke, D. R. Yarkony, and, H. Koppel, (World Scientific, New Jersey, 2004), Vol. 15, p. 323.
3. M. Nooijen, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10724 95, 768 (2003).
4. T. Ichino, A. J. Gianola, W. C. Lineberger, and J. F. Stanton, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2338043 125, 084312 (2006).
5. L. Pauling and E. B. Wilson, Introduction to Quantum Mechanics (McGraw-Hill, New York, 1935).
6. M. S. Schuurman, R. A. Young, and D. R. Yarkony, Chem. Phys. CMPHC2 0301-0104 (in press, available online).
7. M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2764052 127, 104309 (2007).
8. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2756540 127, 094104 (2007).
9. T. E. Sharp and H. M. Rosenstock, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1725748 41, 3453 (1964).
10. H. Kupka and P. H. Cribb, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.451216 85, 1303 (1986).
11. L. S. Cederbaum and W. Domcke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.432250 64, 603 (1976).
12. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(75)90199-X 56, 1 (1975).
13. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(77)90269-7 64, 302 (1977).
14. A. Warshel (private communication).
15. A. Warshel and M. Karplus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(72)80311-7 17, 7 (1972).
16. A. Warshel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.430265 62, 214 (1975).
17. A. Warshel and P. Dauber, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.433867 66, 5477 (1977).
18. D. J. Tannor and E. J. Heller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443643 77, 202 (1982).
19. R. A. Young, Jr. and D. R. Yarkony, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2402174 125, 234301 (2006).
20. T. M. Ramond, G. E. Davico, R. L. Schwartz, and W. C. Lineberger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480767 112, 1158 (2000).
21. H. Lischka, M. Dallos, P. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668615 120, 7322 (2004).
22. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
23. J. Paldus, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by, J. Hinze, (Springer-Verlag, Berlin, 1981).
24. I. Shavitt, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by, J. Hinze, (Springer-Verlag, Berlin, 1981).
25. I. Shavitt, in Mathematical Frontiers in Computational Chemical Physics, edited by, D. G. Truhlar, (Springer, New York, 1988).
26. H. Lischka, R. Shepard, I. Shavitt, R. Pitzer, M. Dallos, T. Müller, P. G. Szalay, F. B. Brown, R. Alhrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, and J.-G. Zhao, COLUMBUS, an ab initio electronic structure program, 2003.
27. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
28. T. A. Barckholtz and T. A. Miller, Int. Rev. Phys. Chem. IRPCDL 0144-235X 10.1080/014423598230036 17, 435 (1998).