A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of CIO2

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5791-5803

  Mok, Daniel K W ^a   Lee, Edmond P F ^a   Chau, Foo Tim ^a   Wang, Dechao ^a   Dyke, John M ^b  

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HARMONIC ANALYSIS; HELIUM; IODINE; OSCILLATORS (ELECTRONIC); PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY;

ANHARMONICITY; DUSCHINSKY EFFECTS; FRANCK CONDON FACTORS (FCF); POLYATOMICS;

CHLORINE COMPOUNDS;

EID: 0034301378     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (27)

1. F. T. Chau, J. M. Dyke, E. P. F. Lee, and D. C. Wang, J. Electron Spectrosc. Relat. Phenom. 97, 33 (1998).
2. J. K. G. Watson, Mol. Phys. 15, 479 (1968).
3. F. Duschinsky, Acta Physicochim. URSS 7, 55 (1937).
4. R. Flesch, E. Rühl, K. Hottmann, and H. Baumgärtel, J. Phys. Chem. 97, 837 (1993).
5. K. A. Peterson and H.-J. Werner, J. Chem. Phys. 99, 302 (1993).
6. K. A. Peterson and H.-J. Werner, J. Chem. Phys. 105, 9823 (1996).
7. S. Carter and N. C. Handy, Comput. Phys. Rep. 5, 115 (1986).
8. D. J. Searles and E. I. von Nagy-Felsobuki, Ab Initio Calculations of Vibrational Band Origins, edited by J. R. Durig (Elsevier, New York, 1991), Vol. 19, Chap. 4, pp. 151-213.
9. J. K. G. Watson, Mol. Phys. 19, 465 (1970).
10. G. D. Carney and R. N. Porter, J. Chem. Phys. 65, 3547 (1976).
11. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 59, 459 (1976).
12. S. Carter and N. C. Handy, Mol. Phys. 57, 175 (1986).
13. P. Jensen, J. Chem. Soc., Faraday Trans. 2 84, 1315 (1988).
14. P. Jensen, J. Mol. Spectrosc. 133, 438 (1989).
15. P. Jensen, J. Mol. Spectrosc. 128, 478 (1988).
16. J. Tennyson and B. T. Sutcliffe, J. Chem. Phys. 77, 4061 (1982).
17. J. Tennyson and B. T. Sutcliffe, J. Mol. Spectrosc. 101, 71 (1983).
18. J. Tennyson and B. T. Sutcliffe, J. Chem. Phys. 79, 43 (1983).
19. J. M. Bowman, Ace. Chem. Res. 19, 202 (1986).
20. A. Roitberg, B. R. Gerber, R. Elber, and M. A. Ratner, Science 268, 1319 (1995).
21. T. E. Sharp and H. M. Rosenstock, J. Chem. Phys. 41, 3453 (1964).
22. P. Botschwina, B. Schulz, M. Horn, and M. Matuschewski, Chem. Phys. 190, 345 (1995).
23. P. Botschwina, S. Seeger, M. Mladenovic, B. Schulz, M. Horn, S. Schmatz, F. Jörg, and R. Oswald, Int. Rev. Phys. Chem. 14, 169 (1995).
24. K. Takeshita, J. Chem. Phys. 86, 329 (1987):
25. K. Takeshita and N. Shida, Chem. Phys. 210, 461 (1996).
26. P.-Å. Malmqvist and N. Forsberg, Chem. Phys. 228, 227 (1998).
27. L. Serrano-Andres, N. Forsberg, and P. A. Malmqvist, J. Chem. Phys. 108, 7202 (1998).