The von Neumann basis in non-Cartesian coordinates: Application to floppy triatomic molecules

Journal of Chemical Physics

Volumn 141, Issue 23, 2014, Pages

  Shimshovitz, Asaf ^a   Bačić, Zlatko ^b,c   Tannor, David J ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b NEW YORK UNIVERSITY   (United States)

^c NEW YORK UNIVERSITY SHANGHAI   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; PHASE SPACE METHODS;

BASIS FUNCTIONS; BOUND STATE; COORDINATE SPACE; JACOBI COORDINATES; NON-CARTESIAN; PHASE-SPACE LOCALIZATION; TRIATOMIC MOLECULES; VIBRATIONAL HAMILTONIAN;

HAMILTONIANS;

EID: 84919665509     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4902553     Document Type: Article

References (37)

1. J. M. Bowman, T. Carrington, and H. D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
2. D. H. Zhang, Q. Wu, J. Z. H. Zhang, M. von Dirke, and Z. Bačić, J. Chem. Phys. 102, 2315 (1995). 10.1063/1.468719
3. Y. Qiu, J. Z. H. Zhang, and Z. Bačić, J. Chem. Phys. 108, 4804 (1998). 10.1063/1.475891
4. L. S. Costa and D. C. Clary, J. Chem. Phys. 117, 7512 (2002). 10.1063/1.1507583
5. X. G. Wang and T. Carrington, J. Chem. Phys. 119, 101 (2003). 10.1063/1.1574016
6. X. G. Wang and T. Carrington, J. Chem. Phys. 121, 2937 (2004). 10.1063/1.1767093
7. X. Huang, B. J. Braams, S. Carter, and J. M. Bowman, J. Am. Chem. Soc. 126, 5052 (2004). 10.1021/ja049577x
8. H. G. Yu, J. Chem. Phys. 125, 204306 (2006). 10.1063/1.2364892
9. X. G. Wang and T. Carrington, J. Chem. Phys. 129, 234102 (2009). 10.1063/1.3027825
10. A. B. McCoy, X. Huang, S. Carter, M. Y. Landeweer, and J. M. Bowman, J. Chem. Phys. 122, 061101 (2005). 10.1063/1.1857472
11. O. Vendrell, F. Gatti, D. Lauvergnat, and D. H. Meyer, J. Chem. Phys. 127, 184302 (2007). 10.1063/1.2787588
12. O. Vendrell, F. Gatti, D. Lauvergnat, and D. H. Meyer, J. Chem. Phys. 127, 184303 (2007). 10.1063/1.2787596
13. O. Vendrell, M. Brill, F. Gatti, D. Lauvergnat, and D. H. Meyer, J. Chem. Phys. 130, 234305 (2009). 10.1063/1.3152488
14. F. Sebastianelli, M. Xu, and Z. Bačić, J. Chem. Phys. 129, 244706 (2008). 10.1063/1.3049781
15. F. Sebastianelli, M. Xu, Z. Bačić, R. Lawler, and N. J. Turro, J. Am. Chem. Soc. 132, 9826 (2010). 10.1021/ja103062g
16. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989). 10.1146/annurev.pc.40.100189.002345
17. D. J. Tannor, Introduction to Quantum Mechanics: A Time-Dependent Perspective (University Science Books, Sausalito, 2007), Chap. 11.
18. M. J. Davis and E. J. Heller, J. Chem. Phys. 71, 3383 (1979). 10.1063/1.438727
19. I. Daubechies, IEEE Trans. Inf. Theory 36, 961 (1990). 10.1109/18.57199
20. B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004). 10.1063/1.1767511
21. R. Lombardini and B. Poirier, Phys. Rev. E 74, 036705 (2006). 10.1103/PhysRevE.74.036705
22. A. Shimshovitz and D. J. Tannor, Phys. Rev. Lett. 109, 070402 (2012). 10.1103/PhysRevLett.109.070402
23. N. Takemoto, A. Shimshovitz, and D. J. Tannor, J. Chem. Phys. 137, 011102 (2012). 10.1063/1.4732306
24. A. Shimshovitz and D. J. Tannor, J. Chem. Phys. 137, 101103 (2012). 10.1063/1.4751484
25. J. von Neumann, Math. Ann. 104, 570 (1931). 10.1007/BF01457956
26. Z. Bačić and J. C. Light, J. Chem. Phys. 85, 4594 (1986). 10.1063/1.451824
27. Z. Bačić and J. C. Light, J. Chem. Phys. 86, 3065 (1987). 10.1063/1.452017
28. J. Tennyson and B. T. Sutcliffe, J. Chem. Phys. 77, 4061 (1982). 10.1063/1.444316
29. S. C. Farantos and J. Tennyson, J. Chem. Phys. 82, 800 (1985). 10.1063/1.448506
30. J. R. Henderson and J. Tennyson, Mol. Phys. 69, 639 (1990). 10.1080/00268979000100471
31. A. Shimshovitz and D. J. Tannor, " Optimizing use of the von Neumann representation by contracting basis functions in the classically forbidden region " (unpublished).
32. J. M. Bowman, S. Irle, K. Morokuma, and A. Wodtke, J. Chem. Phys. 114, 7923 (2001). 10.1063/1.1364681
33. T. van Mourik, G. J. Harris, O. L. Polyansky, J. Tennyson, A. G. Császár, and P. J. Knowles, J. Chem. Phys. 115, 3706 (2001). 10.1063/1.1383586
34. R. Essers, J. Tennyson, and P. E. S. Wormer, Chem. Phys. Lett. 89, 223 (1982). 10.1016/0009-2614(82)80046-8
35. J. Tennyson, private communication (2013).
36. D. J. Tannor, Introduction to Quantum Mechanics: A Time-Dependent Perspective (University Science Books, Sausalito, 2007), Eq. (11.163).
37. J. F. Stanton, J. Chem. Phys. 126, 134309 (2007). 10.1063/1.2715547