Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde

Journal of Chemical Physics

Volumn 134, Issue 9, 2011, Pages

  Wong, Stephanie Y Y ^a   Benoit, David M ^b   Lewerenz, Marius ^c   Brown, Alex ^a   Roy, Pierre Nicholas ^d  

^a UNIVERSITY OF ALBERTA   (Canada)

^b UNIVERSITY OF ULM   (Germany)

^c Université Paris Est Créteil   (France)

^d UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; CONFIGURATION INTERACTIONS; ELECTRONIC STRUCTURE THEORY; EXCITED VIBRATIONAL STATE; FIRST-PRINCIPLES; INITIAL VALUE REPRESENTATION; LOW LEVEL; MOLECULAR DYNAMICS TRAJECTORIES; MOLECULAR SYSTEMS; PROOF OF PRINCIPLES; QUANTUM DYNAMICS SIMULATION; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD; TEST CASE; VIBRATIONAL ENERGIES; VIBRATIONAL ENERGY LEVELS; VIBRATIONAL STATE;

ELECTRONIC STRUCTURE; FORMALDEHYDE; MOLECULAR DYNAMICS; QUANTUM THEORY;

PERTURBATION TECHNIQUES;

FORMALDEHYDE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; VIBRATION;

FORMALDEHYDE; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; VIBRATION;

EID: 79952522173     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3553179     Document Type: Article

References (62)

1. R. Iftimie, P. Minary, and M. E. Tuckerman, Proc. Natl. Acad. Sci. U. S. A. 102, 6654 (2005). 10.1073/pnas.0500193102 (Pubitemid 40675372)
2. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990). 10.1016/0009-2614(90)87014-I
3. J. M. Bowman, T. Carrington, and H.-D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
4. H.-D. Meyer, F. Gatti, and G. A. Worth, Multidimensional Quantum Dynamics: MCTDH Theory and Applications (Wiley-VCH, Weinheim, 2009).
5. J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163
6. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975). 10.1063/1.431514
7. P. J. Reynolds, D. M. Ceperley, B. J. Adler, and J. W.A. Lester, J. Chem. Phys. 77, 5593 (1982). 10.1063/1.443766
8. D. M. Ceperley and B. J. Adler, J. Chem. Phys. 81, 5833 (1984). 10.1063/1.447637
9. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
10. M. F. Herman, Annu. Rev. Phys. Chem. 45, 83 (1994). 10.1146/annurev.pc. 45.100194.000503
11. J. H. van Vleck, Proc. Nat. Acad. Sci. U. S. A. 14, 178 (1928). 10.1073/pnas.14.2.178
12. W. H. Miller, J. Chem. Phys. 53, 3578 (1970) 10.1063/1.1674535
13. E. J. Heller, J. Chem. Phys. 75, 2923 (1981). 10.1063/1.442382
14. K. G. Kay, J. Chem. Phys. 100, 4377 (1994). 10.1063/1.466320
15. M. Thoss and H. Wang, Annu. Rev. Phys. Chem. 55, 299 (2004). 10.1146/annurev.physchem.55.091602.094429
16. K. G. Kay, Annu. Rev. Phys. Chem. 56, 255 (2005). 10.1146/annurev. physchem.56.092503.141257 (Pubitemid 41156879)
17. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984). 10.1016/0301- 0104(84)80039-7
18. W. H. Miller, Mol. Phys. 100, 397 (2002). 10.1080/00268970110069029 (Pubitemid 35445877)
19. S. A. Deshpande and G. S. Ezra, J. Phys. A 39, 5067 (2006). 10.1088/0305-4470/39/18/020 (Pubitemid 43643550)
20. W. H. Miller, J. Phys. Chem. A 105, 2942 (2001). 10.1021/jp003712k (Pubitemid 35373060)
21. X. Sun and W. H. Miller, J. Chem. Phys. 110, 6635 (1999). 10.1063/1.478571
22. W. H. Miller, J. Phys. Chem. A 113, 1405 (2009). 10.1021/jp809907p
23. B. B. Harland and P.-N. Roy, J. Chem. Phys. 118, 4791 (2003). 10.1063/1.1545772
24. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003). 10.1063/1.1562158
25. J. M. Moix and E. Pollak, J. Chem. Phys. 129, 64515 (2008). 10.1063/1.2965884
26. J. Tatchen and E. Pollak, J. Chem. Phys. 130, 41103 (2009). 10.1063/1.3074100
27. G. Tao and W. H. Miller, J. Chem. Phys. 130, 184108 (2009). 10.1063/1.3132224
28. M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini, and A. Aspuru-Guzik, Phys. Chem. Chem. Phys. 11, 3861 (2009). 10.1039/b820785b
29. M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 130, 234113 (2009). 10.1063/1.3155062
30. N. Makri and W. H. Miller, J. Chem. Phys. 116, 9207 (2002). 10.1063/1.1472518 (Pubitemid 34632505)
31. E. Bukhman and N. Makri, J. Phys. Chem. A 111, 11320 (2007). 10.1021/jp0721907 (Pubitemid 350149925)
32. B. B. Issack and P.-N. Roy, J. Chem. Phys. 123, 84103 (2005). 10.1063/1.2004947 (Pubitemid 41417641)
33. B. B. Issack and P.-N. Roy, J. Chem. Phys. 126, 24111 (2007). 10.1063/1.2423019 (Pubitemid 46105655)
34. B. B. Issack and P.-N. Roy, J. Chem. Phys. 127, 54105 (2007). 10.1063/1.2755963 (Pubitemid 47222476)
35. B. B. Issack and P.-N. Roy, J. Chem. Phys. 127, 144306 (2007). 10.1063/1.2786456 (Pubitemid 47569007)
36. A. L. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078 (2003). 10.1063/1.1589477
37. Y. Tawada, T. Tsuneda, S. Yanagisawa, Y. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
38. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
39. K. Hinsen, J. Comput. Chem. 21, 79 (2000). 10.1002/(SICI)1096- 987X(20000130)21:279::AID-JCC13.0.CO;2-B
40. K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, and M. S. Gordon, J. Chem. Phys. 121, 1383 (2004). 10.1063/1.1764501
41. J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10332 (1996). 10.1063/1.472960
42. G. M. Chaban, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 111, 1823 (1999). 10.1063/1.479452
43. L. Pele, B. Brauer, and R. B. Gerber, Theor. Chem. Acc. 117, 69 (2007). 10.1007/s00214-006-0132-2 (Pubitemid 44791240)
44. Y. Scribano and D. M. Benoit, Chem. Phys. Lett. 458, 384 (2008). 10.1016/j.cplett.2008.05.001
45. Y. Scribano, D. M. Lauvergnat, and D. M. Benoit, J. Chem. Phys. 133, 94103 (2010). 10.1063/1.3476468
46. K. G. Kay, Chem. Phys. 322, 3 (2006). 10.1016/j.chemphys.2005.06.019
47. C. Cohen-Tannoudji, B. Diu, and F. Lalo, Quantum Mechanics (Wiley and Hermann, Paris, 1977).
48. R. Gelabert, X. Giménez, M. Thoss, H. Wang, and W. H. Miller, J. Phys. Chem. A 104, 10321 (2000). 10.1021/jp0012451 (Pubitemid 32021515)
49. B. R. Johnson, Chem. Phys. 2, 381 (1973). 10.1016/0301-0104(73)80013-8
50. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951). 10.1103/RevModPhys.23. 69
51. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980). 10.1021/ja00523a008
52. G. H. Peslherbe and W. L. Hase, J. Chem. Phys. 104, 7882 (1996). 10.1063/1.471504
53. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
54. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982). 10.1063/1.442716
55. G. C. Carney, L. L. Sprandel, and C. W. Kern, Adv. Chem. Phys. 37, 305 (1978). 10.1002/SERIES2007
56. J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
57. J. M. Bowman, K. M. Christoffel, and F. L. Tobin, J. Phys. Chem. 83, 905 (1979). 10.1021/j100471a005
58. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85, 220 (1982). 10.1016/0009-2614(82)80335-7
59. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100, 191 (1998). 10.1007/s002140050379
60. E. R. Davidson, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
61. E. R. Davidson, Comput. Phys. Commun. 53, 49 (1989). 10.1016/0010- 4655(89)90147-1
62. C. W. Murray, S. C. Racine, and E. R. Davidson, J. Comput. Phys. 103, 382 (1992) 10.1016/0021-9991(92)90409-R