Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule

Journal of Chemical Physics

Volumn 143, Issue 15, 2015, Pages

  Duchko, A N ^a,b   Bykov, A D ^b  

^a NATIONAL RESEARCH TOMSK POLYTECHNIC UNIVERSITY   (Russian Federation)

^b V E ZUEV INSTITUTE OF ATMOSPHERIC OPTICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALGEBRA; ELECTRON ENERGY LEVELS; MIXING; MOLECULES; POTENTIAL ENERGY; RESONANCE; VARIATIONAL TECHNIQUES;

ALGEBRAIC APPROXIMATION; ASYMPTOTIC BEHAVIORS; COMPLEX PERTURBATION; HARMONIC OSCILLATORS; NORMAL-MODE FREQUENCIES; VARIATIONAL CALCULATION; VIBRATIONAL ENERGIES; VIBRATIONAL ENERGY LEVELS;

PERTURBATION TECHNIQUES;

EID: 84945161779     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4933239     Document Type: Article

References (43)

1. J. Tennyson, " Variational calculations of rotation-vibration spectra," in Computational Molecular Spectroscopy, edited by P. Jensen and P. H. Bunker (John Wiley & Sons Ltd., New York, 2000), p. 305.
2. A. Yachmenev, S. N. Yurchenko, P. Jensen, and W. Thiel, J. Chem. Phys. 134, 244307 (2011). 10.1063/1.3599927
3. R. B. Gerber and J. O. Jung, " The vibrational self-consistence field approach and extensions: Method and applications to spectroscopy of large molecules and clusters," in Computational Molecular Spectroscopy, edited by P. Jensen and P. H. Bunker (John Wiley & Sons Ltd., New York, 2000), p. 365.
4. K. Sarka and J. Demaison, " Perturbation theory, effective Hamiltonians and force constants," in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (John Wiley & Sons Ltd., New York, 2000).
5. E. L. Sibert, J. Chem. Phys. 88, 4378 (1988). 10.1063/1.453797
6. S. V. Krasnoshchekov and N. F. Stepanov, Russ. J. Phys. Chem. A 82, 592 (2008). 10.1134/S0036024408040158
7. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, J. Phys. Chem. A 116, 3691 (2012). 10.1021/jp211400w
8. S. V. Krasnoshchekov and N. F. Stepanov, J. Chem. Phys. 139, 184101 (2013). 10.1063/1.4829143
9. S. V. Krasnoshchekov, N. C. Craig, and N. F. Stepanov, J. Phys. Chem. A 117, 3041 (2013). 10.1021/jp311398z
10. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, J. Chem. Phys. 141, 234114 (2014). 10.1063/1.4903927
11. K. V. Berezin, V. V. Nechaev, M. K. Berezin, N. F. Stepanov, and S. V. Krasnoshchekov, Opt. Spectrosc. 117, 366 (2014). 10.1134/S0030400X14080050
12. C. M. Bender and T. T. Wu, Phys. Rev. 184, 1231 (1969). 10.1103/PhysRev.184.1231
13. B. Simon and A. Dicke, Ann. Phys. 58, 76 (1970). 10.1016/0003-4916(70)90240-X
14. G. A. Arteca, F. M. Fernandez, and E. A. Castro, Large-Order Perturbation Theory and Summation Method in Quantum Mechanics (Springer, Berlin, 1990).
15. F. M. Fernandez, Introduction to Perturbation Theory in Quantum Mechanics (CRC Press LLC, 2001).
16. E. J. Weniger, J. Cizek, and F. Vinette, J. Math. Phys. 34, 571 (1993). 10.1063/1.530262
17. A. V. Sergeev and D. Z. Goodson, J. Phys. A: Math. Gen. 31, 4301 (1998). 10.1088/0305-4470/31/18/018
18. M. Herman and D. S. Perry, " Molecular spectroscopy and dynamics: A polyad-based perspective," Phys. Chem. Chem. Phys. 15, 9970 (2013). 10.1039/c3cp50463h
19. V. Spirko and J. Cizek, " Nonadiabatic corrections for coupled oscillators using Rayleigh-Schrödinger perturbation theory of very high orders," J. Chem. Phys. 102, 8906 (1995). 10.1063/1.468944
20. V. Spirko, J. Cizek, and J. Skala, " Nonadiabatic corrections for coupled Morse oscillators using Hutson and Howard perturbation theory," J. Chem. Phys. 102, 8916 (1995). 10.1063/1.468945
21. V. Spirko and J. Cizek, " Rayleigh-Schrödinger perturbation theory for coupled oscillators. III. Curve-crossing problems," J. Chem. Phys. 106, 6338 (1997). 10.1063/1.473623
22. J. Cizek, V. Spirko, and O. Bludsky, J. Chem. Phys. 99, 7331 (1993). 10.1063/1.465714
23. D. Z. Goodson and A. V. Sergeev, J. Chem. Phys. 110, 8205 (1999). 10.1063/1.478722
24. L. E. Fried and G. S. Ezra, J. Chem. Phys. 90, 6378 (1989). 10.1063/1.456303
25. A. D. Bykov and K. V. Kalinin, Opt. Spectrosc. 111, 367 (2011). 10.1134/S0030400X11080091
26. A. D. Bykov and K. V. Kalinin, Opt. Spectrosc. 112, 465 (2012). 10.1134/S0030400X12020099
27. A. D. Bykov, K. V. Kalinin, and A. N. Duchko, Opt. Spectrosc. 114, 396 (2013). 10.1134/S0030400X13020082
28. A. D. Bykov, A. N. Duchko, and K. V. Kalinin, Opt. Spectrosc. 116, 598 (2014). 10.1134/S0030400X14030047
29. G. A. Baker and P. R. Graves-Morris, Padé Approximants (Addison-Wesley, Reading, 1981) (Mir, Moscow, 1988).
30. T. M. Feil and H. H. H. Homeier, Comput. Phys. Commun. 158, 124 (2004). 10.1016/j.cpc.2004.02.002
31. A. Sergeev, Comput. Math. Math. Phys. 26, 17 (1986). 10.1016/0041-5553(86)90003-0
32. P. R. Surjan and A. Szabados, J. Chem. Phys. 112, 4438 (2000). 10.1063/1.481006
33. A. Perrin, D. Jacquemart, F. K. Tchana, and N. Lacome, J. Quant. Spectrosc. Radiat. Transfer 110, 700 (2009). 10.1016/j.jqsrt.2008.11.005
34. A. V. Sergeev, D. Z. Goodson, S. E. Wheeler, and W. D. Allen, J. Chem. Phys. 123, 064105 (2005). 10.1063/1.1991854
35. A. V. Sergeev and D. Z. Goodson, J. Chem. Phys. 124, 094111 (2006). 10.1063/1.2173989
36. D. Z. Goodson, WIREs Comput. Mol. Sci. 2, 743 (2012). 10.1002/wcms.92
37. A. Katz, Nucl. Phys. 29, 353 (1962). 10.1016/0029-5582(62)90191-8
38. J. K. G. Watson, Mol. Phys. 15, 904 (1968). 10.1080/00268976800101381
39. A. V. Suvernev and D. Z. Goodson, J. Chem. Phys. 106, 2681 (1997). 10.1063/1.473370
40. A. Szabados, X. Assfeld, and P. Surjan, Theor. Chem. Acc. 105, 408 (2001). 10.1007/s002140000211
41. X. Zhang, S. Zou, L. Harding, and J. Bowman, J. Phys. Chem. A 108, 8980 (2004). 10.1021/jp048339l
42. R. J. Bouwens, J. A. Hammerschmidt, M. M. Grzeskowiak, T. A. Stegink, P. M. Yorba, and W. F. Polik, J. Chem. Phys. 104, 460 (1996). 10.1063/1.470844
43. S. V. Krasnoshchekov, private communication (2015).