Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states

Journal of Chemical Physics

Volumn 126, Issue 2, 2007, Pages

  Issack, Bilkiss B ^a   Roy, Pierre Nicholas ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; INERT GASES; INITIAL VALUE PROBLEMS; MOLECULAR STRUCTURE;

GEOMETRIC CONSTRAINTS; SEMICLASSICAL INITIAL VALUE REPRESENTATION; WEAKLY BOUND COMPLEXES;

MOLECULAR DYNAMICS;

EID: 33846188474     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2423019     Document Type: Article

References (26)

1. W. H. Miller, J. Chem. Phys. 53, 3578 (1970).
2. W. H. Miller, J. Chem. Phys. 95, 9428 (1991).
3. E. Heller, J. Chem. Phys. 94, 2723 (1991).
4. W. H. Miller, J. Chem. Phys. 125, 132305 (2006).
5. M. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
6. A. R. Walton and D. E. Manolopoulos, Chem. Phys. Lett. 244, 448 (1995).
7. M. L. Brewer, J. Hulme, and D. Manolopoulos, J. Chem. Phys. 106, 4832 (1997).
8. V. S. Batista, M. T. Zanni, B. J. Greenblatt, D. M. Neumark, and W. H. Miller, J. Chem. Phys. 110, 3736 (1999).
9. X. Sun and W. Miller, J. Chem. Phys. 108, 8870 (1998).
10. L. Torres, R. Gelabert, X. Gimenez, M. Moreno, and J. M. Lluch, J. Chem. Phys. 115, 7094 (2002).
11. B. Harland and P.-N. Roy, J. Chem. Phys. 118, 4791 (2003).
12. B. Issack and P.-N. Roy, J. Chem. Phys. 123, 084103 (2005).
13. W. H. Miller, J. Phys. Chem. A 105, 2942 (2001).
14. R. Gelabert, X. Gimenez, M. Thoss, H. Wang, and W. Miller, J. Phys. Chem. A 104, 10321 (2000).
15. K. Hinsen and G. R. Kneller, Mol. Simul. 23, 275 (2000).
16. P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992).
17. P. Y. Ayala and H. B. Schlegel, J. Chem. Phys. 108, 2314 (1998).
18. K. Hinsen, J. Comput. Chem. 21, 79 (2000).
19. H. C. Andersen, J. Comput. Phys. 52, 24 (1983).
20. P. N. Roy, J. Chem. Phys. 119, 5437 (2003).
21. N. Blinov, X. Song, and P.-N. Roy, J. Chem. Phys. 120, 5916 (2004).
22. J. Tang, Y. Xu, A. R. W. McKellar, and W. Jäger, Science 297, 2030 (2002).
23. Y. Xu, W. Jäger, J. Tang, and A. R. W. McKellar, Phys. Rev. Lett. 91, 163401 (2003).
24. P.-N. Roy, Theor. Chem. Acc. 116, 274 (2006).
25. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003).
26. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078 (2003).