Self-consistent geometry in the computation of the vibrational spectra of molecules

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 80, Issue 2, 2009, Pages

  Scivetti, Iván ^a   Kohanoff, Jorge ^a   Gidopoulos, Nikitas ^b  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC SYSTEMS; GENERAL APPROACH; LARGE SYSTEM; SELF-CONSISTENT SOLUTION;

HAMILTONIANS; VIBRATIONAL SPECTRA;

COMPUTATIONAL GEOMETRY;

EID: 69449099928     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.80.022516     Document Type: Article

References (28)

1. E. Bright Wilson, Jr., and J. B. Howard, J. Chem. Phys. 4, 260 (1936). 10.1063/1.1749833
2. C. Eckart, Phys. Rev. 47, 552 (1935). 10.1103/PhysRev.47.552
3. J. K. G. Watson, Mol. Phys. 15, 479 (1968) 10.1080/00268976800101381
4. J. K. G. Watson, Mol. Phys. 19, 465 (1970). 10.1080/00268977000101491
5. J. D. Louck and H. W. Galbraith, Rev. Mod. Phys. 48, 69 (1976). 10.1103/RevModPhys.48.69
6. H. Meyer, Annu. Rev. Phys. Chem. 53, 141 (2002). 10.1146/annurev. physchem.53.082201.124330
7. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1952), Appendix VIII, p. 406.
8. M. Born and J. R. Oppenheimer, Ann. Phys. 389, 457 (1927). 10.1002/andp.19273892002
9. B. T. Sutcliffe, Chemical Modelling: Applications and Theory (The Royal Society of Chemistry, Cambridge, 2004), Vol. 3, Chap., p. 1.
10. I. N. Kozin, M. M. Law, J. Tennyson, and J. M. Hutson, J. Chem. Phys. 122, 064309 (2005). 10.1063/1.1850471
11. X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 119, 101 (2003). 10.1063/1.1574016
12. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992). 10.1063/1.463007
13. A. Raab, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999). 10.1063/1.478061
14. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 55, 356 (1975) 10.1016/0022-2852(75)90274-X
15. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 59, 459 (1976). 10.1016/0022-2852(76)90026-6
16. R. Bartholomae, D. Martin, and B. T. Sutcliffe, J. Mol. Spectrosc. 87, 367 (1981). 10.1016/0022-2852(81)90409-4
17. S. Carter and J. M. Bowman, J. Chem. Phys. 108, 4397 (1998). 10.1063/1.475852
18. C. Léonard, N. C. Handy, S. Carter, and J. M. Bowman, Spectrochim. Acta, Part A 58, 825 (2002). 10.1016/S1386-1425(01)00671-0
19. R. B. Gerber and J. O. Jung, in Computational Molecular Spectroscopy, edited by, P. Jensen, and, P. R. Bunker, (John Wiley and Sons, Chichester, 2000), Chap.
20. A. Roitberg, R. B. Gerber, R. Elber, and M. A. Ratner, Science 268, 1319 (1995). 10.1126/science.7539156
21. I. Scivetti, J. Kohanoff, and N. I. Gidopoulos, Phys. Rev. A 79, 032516 (2009). 10.1103/PhysRevA.79.032516
22. In Ref., we did not report that, for each vibrational state, the calculated quantum averaged geometry is the same for the three reference geometries.
23. M. J. Bramley and T. Carrington, Jr., J. Chem. Phys. 99, 8519 (1993). 10.1063/1.465576
24. E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, J. Chem. Phys. 127, 084102 (2007). 10.1063/1.2756518
25. I. Scivetti, J. Kohanoff, and N. Gidopoulos (unpublished).
26. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
27. W. Quapp and B. P. Winnewisser, J. Math. Chem. 14, 259 (1993). 10.1007/BF01164471
28. G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000). 10.1063/1.1323224