Hybrid variational-perturbation method for calculating ro-vibrational energy levels of polyatomic molecules

Molecular Physics

Volumn 113, Issue 13-14, 2015, Pages 1559-1575

  Pavlyuchko, A I ^a,b   Yurchenko, S N ^b   Tennyson, Jonathan ^b  

^a MOSCOW STATE UNIVERSITY OF CIVIL ENGINEERING   (Russian Federation)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

infrared spectra; molecular rotation; nuclear motion; variational perturbation theory; vibration

Indexed keywords

HAMILTONIANS; JACOBIAN MATRICES; MOLECULAR DYNAMICS; MOLECULES; NUMERICAL METHODS; POSITIVE IONS; STEREOCHEMISTRY; VARIATIONAL TECHNIQUES;

INFRARED SPECTRUM; MOLECULAR ROTATIONS; NUCLEAR MOTIONS; VARIATIONAL PERTURBATION THEORY; VIBRATION;

PERTURBATION TECHNIQUES;

EID: 84937739005     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2014.992485     Document Type: Article

References (93)

1. J.H. Van Vleck, Phys. Rev. 33, 467 (1929).
2. O.M. Jordahl, Phys. Rev. 45, 87 (1934).
3. W.H. Shaffer, H.H. Nielsen, and L.H. Thomas, Phys. Rev. 56, 895 (1939).
4. H.H. Nielsen, Rev. Mod. Phys. 23, 90 (1951).
5. C. Bloch, Nucl. Phys. 6, 329 (1958).
6. C.T.G. Amat and H.H. Nielsen, Rotation-Vibration of Polyatomic Molecules (Dekker, New York, 1971).
7. F. Jørgensen and T. Pedersen, Mol. Phys. 27, 33 (1974).
8. S. Califano, Vibrational States (John Wilay and Sons, New York, London, 1976).
9. V.G. Tyuterev and V.I. Perevalov, Chem. Phys. Lett. 74, 494 (1980).
10. D.J. Klein, J. Chem. Phys. 61, 786 (1974).
11. I.M. Mills, J. Mol. Spectrosc. 5, 334 (1961).
12. I.M. Mills, J. Mol. Spectrosc. 17, 164 (1965).
13. V. Barone, J. Chem. Phys. 122, 014108 (2005).
14. V. Barone, J. Bloino, C.A. Guido, and F. Lipparini, Chem. Phys. Lett. 496, 157 (2010).
15. L.A. Gribov, Opt. Spectrosc 31, 456 (1971).
16. I. Suzuky, Bull. Chem Soc. Japan 44, 3277 (1971).
17. M.G. Bucknell, N.C. Handy, and S.F. Boys, Mol. Phys. 28, 759 (1974).
18. M.G. Bucknell and N.C. Handy, Mol. Phys. 28, 777 (1974).
19. R.J. Whitehead and N.C. Handy, J. Mol. Spectrosc. 55, 356 (1975).
20. G.D. Carney and C.W. Kern, Int. J. Quantum Chem. S9, 317 (1975).
21. R.J. Whitehead and N.C. Handy, J. Mol. Spectrosc. 59, 459 (1976).
22. G.D. Carney and R.N. Porter, J. Chem. Phys. 65, 3547 (1976).
23. G.D. Carney, S.R. Langhoff, and L.A. Curtiss, J. Chem. Phys. 66, 3724 (1977).
24. G.D. Carney and R.N. Porter, Chem. Phys. Lett. 50, 327 (1977).
25. G.D. Carney, S. Giorgianni, and K.N. Rao, J. Mol. Spectrosc. 80, 158 (1980).
26. G.D. Carney and R.N. Porter, Phys. Rev. Lett. 45, 537 (1980).
27. S. Carter and N.C. Handy, Mol. Phys. 47, 1445 (1982).
28. J. Tennyson and B.T. Sutcliffe, J. Chem. Phys. 77, 4061 (1982).
29. G. Brocks and J. Tennyson, J. Mol. Spectrosc. 99, 263 (1983).
30. S. Carter, N. Handy, and B.T. Sutcliffe, Mol. Phys. 49, 745 (1983).
31. J. Tennyson and B.T. Sutcliffe, J. Chem. Phys. 79, 43 (1983).
32. D. Cropek and G.D. Carney, J.Chem. Phys. 80, 4280 (1984).
33. J. Tennyson and B.T. Sutcliffe, Mol. Phys. 51, 887 (1984).
34. J. Tennyson, Comput. Phys. Commun. 29, 307 (1983).
35. J. Tennyson, Comput. Phys. Commun. 42, 257 (1986).
36. J. Tennyson and S.Miller, Comput. Phys. Commun. 55, 149 (1989).
37. S. Carter, P. Rosmus, N.C. Handy, S. Miller, J. Tennyson, and B.T. Sutcliffe, Comput. Phys. Commun. 55, 71 (1989).
38. J.C. Light, I.P. Hamilton, and J.V. Lill, J. Chem. Phys. 82, 1400 (1985).
39. Z. Bacić and J.C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
40. J.C. Light and T. Carrington Jr, , Adv. Phys. Chem. 114, 263 (2000).
41. I.N. Kozin, M.M. Law, J. Tennyson, and J.M. Hutson, Comput. Phys. Commun. 163, 117 (2004).
42. S.N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126 (2007).
43. P. Botschwina, Chem. Phys. 40, 33 (1979).
44. P. Botschwina, H. Haertner, and W. Sawodny, Chem. Phys. Lett. 74, 156 (1980).
45. P. Botschwina, Chem. Phys. 68, 41 (1982).
46. P. Botschwina, Chem. Phys. 81, 73 (1983).
47. P. Botschwina and P. Sebald, J. Mol. Spectrosc. 100, 1 (1983).
48. Y.I. Ponomarev and A.I. Pavlyuchko, Opt. I Spektrosk. 44, 1262 (1978).
49. G.V. Yukhnevich, E.G. Kokhanova, A.I. Pavlyuchko, and V.V. Volkov, J. Mol. Struct. (THEOCHEM) 23, 1 (1985).
50. A.I. Pavlyuchko and L.A. Gribov, Opt. I Spektrosk. 58, 1247 (1985).
51. A.I. Pavlyuchko, Opt. I Spektrosk. 67, 286 (1989).
52. A.I. Pavlyuchko, J. Struct. Chem. 36, 204 (1995).
53. A.I. Pavlyuchko, J. Struct. Chem. 36, 210 (1995).
54. A.I. Pavlyuchko, J. Struct. Chem. 38, 959 (1997).
55. A.A. Vigasin, F. Huisken, A.I. Pavlyuchko, L. Ramonat, and E.G. Tarakanova, J. Mol. Spectrosc. 209, 81 (2001).
56. A.A. Vigasin, A.I. Pavlyuchko, Y. Jin, and S. Ikawa, J.Mol. Struct. 742, 173 (2005).
57. A.I. Pavlyuchko and L.A. Gribov, J. Struct. Chem. 51, 444 (2010).
58. M. Pavanello, L. Adamowicz, A. Alijah, N.F. Zobov, I.I. Mizus, O.L. Polyansky, J. Tennyson, T. Szidarovszky, A.G. Császár, M. Berg, A. Petrignani, and A. Wolf, Phys. Rev. Lett. 108, 023002 (2012).
59. J. Tennyson and B.T. Sutcliffe, Mol. Phys. 58, 1067 (1986).
60. S. Miller and J. Tennyson, Chem. Phys. Lett. 145, 117 (1988).
61. H.Y. Mussa and J. Tennyson, J. Chem. Phys. 109, 10885 (1998).
62. R.B. Gerber and M.A. Ratner, Chem. Phys. Lett. 68, 195 (1979).
63. J.M. Bowman, Acc. Chem. Res. 19, 202 (1986).
64. R.B. Gerber and M.A. Ratner, Adv. Chem. Phys. 70, 97 (1988).
65. S. Carter, J.M. Bowman, and N.C. Handy, Theor. Chem. Acc. 100, 191 (1998).
66. N.C. Handy and S. Carter, Mol. Phys. 102, 2201 (2004).
67. Y. Scribano and D.M. Benoit, Chem. Phys. Lett. 458, 384 (2008).
68. Y. Scribano, D.M. Lauvergnat, and D.M. Benoit, J. Chem. Phys. 133, 094103 (2010).
69. J.M. Bowman, S. Carter, and X.C. Huang, Int. J. Quantum Chem. 22, 533 (2003).
70. M.L. Senent, P. Palmieri, S. Carter, and N.C. Handy, Chem. Phys. Lett. 354, 1 (2002).
71. C. Fabri, T. Furtenbacher, and A.G. Császár, Mol. Phys. 112, 2462 (2014).
72. E. Mátyus, G. Czakó, B.T. Sutcliffe, and A.G. Császár, J. Chem. Phys. 127, 084102 (2007).
73. J.K.G. Watson, Mol. Phys. 15, 479 (1968).
74. L.A. Gribov and A.I. Pavlyuchko, Variational Methods for Solving Anharmonic Problems in the Theory of Vibrational Spectra of Molecules (Nauka, Moscow, 1998), (in Russian).
75. G.O. Sørensen, in Topics in Current Chemistry, edited by M.J.S. Dewar et al, Vol. 82 (Springer-Verlag, Dordrecht, 1979), 99 p.
76. S.N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126 (2007).
77. F. Gatti and C. Iung, Phys. Rep. 484, 1 (2009).
78. J. Tennyson, P.F. Bernath, L.R. Brown, A. Campargue, M.R. Carleer, A.G. Császár, L. Daumont, R.R. Gamache, J.T. Hodges, O.V. Naumenko, O.L. Polyansky, L.S. Rothmam, A.C. Vandaele, N.F. Zobov, A.R. Al Derzi, C. Fábri, A.Z. Fazliev, T. Furtenbacher, I.E. Gordon, L. Lodi, and I.I. Mizus, J. Quant. Spectrosc. Radiat. Transf. 117, 29 (2013).
79. L.S. Rothman, I.E. Gordon, Y. Babikov, A. Barbe, D.C. Benner, P.F. Bernath, M. Birk, L. Bizzocchi, V. Boudon, L.R. Brown, A. Campargue, K. Chance, E.A. Cohen, L.H. Coudert, V.M. Devi, B.J. Drouin, A. Fayt, J.M. Flaud, R.R. Gamache, J.J. Harrison, J.M. Hartmann, C. Hill, J.T. Hodges, D. Jacquemart, A. Jolly, J. Lamouroux, R.J. Le Roy, G. Li, D.A. Long, O.M. Lyulin, C.J. Mackie, S.T. Massie, S. Mikhailenko, H.S.P. Müller, O.V. Naumenko, A.V. Nikitin, J. Orphal, V. Perevalov, A. Perrin, E.R. Polovtseva, C. Richard, M.A.H. Smith, E. Starikova, K. Sung, S. Tashkun, J. Tennyson, G.C. Toon, V.G. Tyuterev, and G. Wagner, J. Quant. Spectrosc. Radiat. Transf. 130, 4 (2013).
80. A.I. Pavlyuchko, S.N.Yurchenko, and J. Tennyson, J. Chem. Phys. (2014), (submitted).
81. C.G.J. Jacobi, Crelle's J. 30, 51 (1846), (in German).
82. J.H.Wilkinson, The Algebraic Eigenvalue Problem (Oxford University Press, Oxford, 1965).
83. K.J. Feierabend, D.K. Havey, M.E. Varner, J.F. Stanton, and V. Vaida, J. Chem. Phys. 124, 124323 (2006).
84. S.N. Yurchenko, R.J. Barber, A. Yachmenev, W. Thiel, P. Jensen, and J. Tennyson, J. Phys. Chem. A 113, 11845 (2009).
85. J. Tennyson and S.N. Yurchenko, Mon. Not. R. Astron. Soc. 425, 21 (2012).
86. C. Eckart, Phys. Rev. 47, 552 (1935).
87. H.H. Nielsen, Int. J. Quantum Chem. 1, 217 (1967).
88. S. Miller, J. Tennyson, and B.T. Sutcliffe, J.Mol. Spectrosc. 141, 104 (1990).
89. S.N. Yurchenko and J. Tennyson, Mon. Not. R. Astron. Soc. 440, 1649 (2014).
90. J.C. Light, R.M. Whitnell, T.J. Pack, and S.E. Choi, in Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, edited by A. Laganà, NATO ASI Series C, Vol. 277 (Kluwer, Dordrecht, 1989), 187p.
91. R.J. Barber, J. Tennyson, G.J. Harris, and R.N. Tolchenov, Mon. Not. R. Astron. Soc. 368, 1087 (2006).
92. S.W. Sharpe, T.J. Johnson, R.L. Sams, P.M.Chu, G.C. Rhoderick, and P.A. Johnson, Appl. Spectrosc. 58, 1452 (2004).
93. A.I. Pavlyuchko, A. Yachmenev, J. Tennyson, and S.N. Yurchenko 2014, (work in progress).